# Workshop on Recent Developments in Electronic Structure Methods

## Index of Invited Talks and Posters (1989-2019)

### Purpose of this archive

To preserve the history of the Workshop on Recent Developments in Electronic Structure Methods, the Materials Computation Center has collected and indexed available materials, both printed and electronic. An archive such as this offers a unique view of the scientific trends and people involved in this area of research since 1989.

To generate these entries, we performed optical-character recognition on scanned archives, where electronic archives were unavailable. Next steps are additional proofreading, cross-linking to enable search by different fields, and completing the archive.

### Contents

The archive contains each presenter's name, affiliation at the time of the workshop, title of their presentation, and hyperlinks to abstracts and talk slides (when available).

† indicates first author.

- Invited Speakers, sorted by year then last name
- Posters, sorted by year then last name
- Talks and posters, sorted by name

## Posters, sorted by year then last name

844 records

Name | Title and link to available abstract | Slides |
---|---|---|

## 2019 | ||

Adhikari † (Puja Adhikari, Layla Shafei, Saro San, Paul Rulis, and Wai-Yim Ching. Affiliation: Department of Physics and Astronomy, University of Missouri ñ Kansas City, Kansas City, MO 64110) | Structure and properties of inter-granular glassy film in ?-Si3N4 | |

Afroosheh † (Sajjad Afroosheh1, Daejong Yang2,3, Jeong Oen Lee4, Hyunjun Cho4, Shailabh Kumar2, Radwanual H. Siddique2, Vinayak Narasimhan2, Young-Zoon Yoon5, Hyuck Choo2,4,5, Alexey T. Zayak1 1. Department of Physics and Astronomy, Center for Pure and Applied Photosc) | Computational approach to glucose detection with SERS | |

Ahmed † (Aarouj Ahmed, Irene Marzoli, University of Camerino, Italy) | Dynamics of a trapped particle in a time-dependent potential well | |

Bonini † (John Bonini, David Vanderbilt, and Karin M. Rabe Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019) | Computing Spontaneous Polarization Without Sampling a Switching Path | |

Busemeyer † (Brian Busemeyer, Gregory J. MacDougall, and Lucas K. Wagner, Dept. of Physics, University of Illinois at Urbana-Champaign) | A prediction for the singlet-triplet gap of the spinel, MgTi2O4 | |

Cancio † (Antonio C. Cancio, Ball State University) | Self interaction in spin-decomposed correlation holes -- revisiting the Perdew-Zunger self-interaction correction. | |

Carvalho Gomes † (Lidia C. Gomes(1), Jiaxing Qu(2), Michael Toriyama(2), and Elif Ertekin(2) - (1)National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, USA. (2)Department of Mechanical Science & Engineering and Materia) | Dopability of complex diamond-like semiconductors: new candidates for thermoelectric applications. | |

Chang † (Yueqing Chang, Lucas K. Wagner, University of Illinois at Urbana-Champaign) | Effective spin-orbit models using correlated many-body wave functions | |

Chen † (Siyuan Chen (Department of Physics, College of William & Mary), Mario Motta (Division of Chemistry, California Institute of Technology), Fengjie Ma (Department of Physics, Beijing Normal University), and Shiwei Zhang (Center for Computational Quantum ) | Electronic density and other physical properties in solids by plane-wave auxiliary-field quantum Monte Carlo | |

Cohen † (Arielle Cohen (Boston University), Kirk Lewis (Boston University), Mohammad Alaghemandi (Amherst College), Sahar Sharifzadeh (Boston University)) | Molecular Dynamics and Many-body Perturbation Theory Analysis of Defects in Monolayer Germanium Monochalcogenides | |

Dumi † (Amanda Dumi, Kenneth D. Jordan; University of Pittsburgh) | Towards an accurate potential energy surface of HCO2-ï(H2O) | |

Gutierrez Cortes † (Boris Daniel Gutierrez Cortes, Anthony Dutoi. University of the Pacific) | Translationally transformed coupled-cluster theory in a local basis for periodic systems | |

Hart † (Gus L. W. Hart, Wiley S. Morgan, John E. Christensen, Parker K. Hamilton, Jeremy J. Jorgensen, Branton J. Campbell, Rodney W. Forcade) | Generalized Regular k-point Grid Generation On The Fly | |

Hasan † (Sahib A. Hasan, Department of Physics and Astronomy/University of Missouri-Kansas City) | Electronic structure, optical and mechanical properties of 21 chalcogenide crystals | |

Haydock † (Roger Haydock, Department of Physics and Materials Science Institute, University of Oregon) | Independent operators for interacting electrons | |

Howard † (Jason Howard, Materials Science Department Argonne National Lab) | Monte-Carlo algorithm for calculation of configurational energy density of states, application to lithium ion conductor LLTO | |

Hudson † (Blake Hudson (UIowa) Joseph Bennett (UIowa) Dongyue Liang (Boston University) Qiang Cui (Boston University) Sara Mason (UIowa)) | A High-Throughput Approach to DFT+U | |

Jones † (Diamond T. Jones, Ali AbbaspourTamijani, Blake G. Hudson, Joseph W. Bennett, and Sara E. Mason. Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242) | Designed Metal Release From Complex Metal Oxides | |

Jorgensen † (Jeremy Jorgensen, BYU; Tom Sederberg, BYU, Nate Foulk, BYU, Natalie Coy, BYU, Nic Ducharme, BYU, Gus Hart, BYU) | Accurate DFT calculations of metals with 10x fewer k-points | |

Kaiser † (Alexander Kaiser and Stephan K¸mmel Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany) | Revealing the field-counteracting term in the exact Kohn-Sham correlation potential | |

Kang † (Kisung Kang1, David G. Cahill1,2, and AndrÈ Schleife1,2,3 || 1. Department of Material Science and Engineering, 2. Frederick Seitz Materials Research Laboratory, 3. National Center for Supercomputing Applications, University of Illinois at Urbana-C) | First-principles study of magnon dispersion and magneto-optical Kerr effect of antiferromagnetic L10-type MnPt | |

Kim † (Jinwoong Kim and David Vanderbilt, Rutgers University) | Quantum anomalous Hall effect at the interface between magnetic and topological crystalline insulators | |

Kim † (Chang-Eun Kim, Keith G. Ray, and Vincenzo Lordi, Lawrence Livermore National Laboratory) | A density-functional theory study on Al/AlOx/Al tunneling junction | |

Kononov † (Alina Kononov and Andre Schleife, University of Illinois at Urbana-Champaign) | Excited State Dynamics in Ion-Irradiated Graphene | |

Kotiuga † (Michele Kotiuga & Karin M. Rabe, Department of Physics and Astronomy, Rutgers University) | Electronic states in electron-doped rare-earth nickelates from first principles | |

Lee † (Jangwon Lee, Seol Lee, Insu Jo, Sungki Jhon, and Kee Hag Lee, Department of BioNano Chemistry, Wonkwang University) | Electronic Structures of Endohedral C20 and C20H20 Cages and its Ions with H2 and H3 species | |

Lee † (Kee Hag Lee, Hyungsoo Hwang (Wonkwang University); Hyun-Joo Koo (KyungHee University); Changhoon Lee, Myung-Hwan Whangbo (North Carolina State University)) | Relationship among the Curie-Weiss temperature, the anisotropic electrical conductivities, and spin exchange constants valid for a magnetic system of nonequivalent magnetic ions | |

Lee † (Yeonghun Lee, Massimo V. Fischetti, and Kyeongjae Cho, MSE, UT Dallas) | Inelastic electron scattering: Time-dependent exact and density functional approaches | |

Lee † (Cheng-Wei Lee, AndrÈ Schleife, University of illinois, Urbana-Champaign) | Real-time TDDFT study of electronic excitation in particle irradiated semiconductors | |

Li † (Yan Li and N. A. W. Holzwarth, Department of Physics, Wake Forest University, Winston-Salem, NC, 27109, USA) | Computational and experimental reinvestigation of the structural and electrolyte properties of Na4P2S6 and Li4P2S6 | |

Ma † (He Ma (University of Chicago), Marco Govoni (Argonne National Lab), Ngoc Linh Nguyen (University of Chicago), Francois Gygi (UC Davis) and Giulia Galli (University of Chicago, Argonne National Lab)) | A finite-field approach for GW and Bethe-Salpeter Equation calculations | |

Mandal † (Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt; Department of Physics and Astronomy, Rutgers University, Piscataway, USA) | Head-to-head comparison of spectral properties of binary transition-metal oxides using DFT and beyond-DFT methods | |

Munoz † (Alexander Reed MuÒoz, Lazar Kish, Gregory J. MacDougall and Lucas K. Wagner?Department of Physics, College of Engineering, University of Illinois at Urbana-Champaign) | Benchmarking computed and experimental neutron form factors for MnO and NiO | |

Ramkumar † (Sriram P Ramkumar and Elizabeth A Nowadnick, Department of Physics, New Jersey Institute of Technology, University Heights, Newark, New Jersey 07102 (USA)) | Effect of cation ordering and pressure on n=2 Ruddlesden-Popper oxides from first principles | |

Rodrigues † (Joao N. B. Rodrigues and L. K. Wagner, Department of Physics, University of Illinois at Urbana-Champaign) | Charge-spin susceptibility as a useful probe of electronic correlations in quantum materials | |

Sacksteder † (Vincent Sacksteder (Wittenberg University)) | Susceptibility-Based Density Mixing for the CASTEP Plane-Wave DFT code | |

San † (Saro San and Wai-Yim Ching, Department of Physics and Astronomy/Univeristy of Missouri-Kansas City) | Computational Study Of High Entropy Alloys For Biomedical Applications | |

Schurkus † (Henry F. Schurkus, Garnet K.-L. Chan (Caltech)) | Electronic Structure of Molecular Magnets | |

Shaffer † (Nathaniel R Shaffer and Charles E Starrett, Los Alamos National Laboratory) | An average-atom model for electron-electron correlations in dense plasmas | |

Shapera † (Ethan P. Shapera (1), Andre Schleife(2). (1) Department of Physics, University of Illinois at Urbana-Champaign. (2) Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign) | Database-Driven Materials-Selection Framework for Semiconductor Heterojunction Design | |

Singh † (Sobhit Singh, Jinwoong Kim, Karin Rabe, and David Vanderbilt; Department of Physics and Astronomy, Rutgers University, Piscataway, NJ-08854, USA) | Pairwise creation/annihilation of Weyl nodes by tunable structural phase transition in MoTe2 | |

Solomonik † (Edgar Solomonik, University of Illinois at Urbana-Champaign) | A Python/C++ Sparse/Dense Parallel Tensor Library for Quantum Chemistry | |

Srinivasan † (Srilok Srinivasan, Mathew Cherukara, Subramanian Sankaranarayanan, Pierre Darancet; Center for Nanoscale Materials, Argonne National Laboratory, IL) | High Throughput Topological Classification of Graphene Nanoribbons using Machine learning | |

Starrett † (Charles Starrett, Los Alamos National Laboratory) | Using the Green''s Function Multiple Scattering Method to Model Warm and Hot Dense Matter | |

Stoneburner † (Samuel J. Stoneburner, Donald G. Truhlar, and Laura Gagliardi, Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA.) | Affordable and Accurate Transition Metal Spin State Energetics via MC-PDFT Using tPBE with High Local Exchange | |

Teh † (Hung-Hsuan Teh and Joseph Subotnik (University of Pennsylvania)) | The Simplest Possible Approach for Simulating S0-S1 Conical Intersections with DFT/TDDFT ó Adding One Doubly Excited Configuration | |

Tom † (Rithwik Tom [Department of Physics, Carnegie Mellon University (CMU)]; Imanuel Bier [Material Science and Engineering (MSE), CMU]; Timothy Rose [MSE, CMU]; Noa Marom [MSE, CMU]) | Genarris 2.0 : Random Molecular Crystal Structure Generator | |

Upadhyay † (Shiv Upadhyay and Kenneth D. Jordan, Department of Chemistry, University of Pittsburgh) | Quantum Monte Carlo study of nonvalence correlation-bound anions | |

Vaughn † (Nathan Vaughn, Robert Krasny, Vikram Gavini, University of Michigan) | Density Functional Theory with Treecode Accelerated Integral Equations | |

Vlcek † (Vojtech Vlcek) | Stochastic many-body perturbation theory for electronic excitations | |

Walber † (Aaron Walber, Hansika Sirikumara, Thushari Jayasekera) | Layer-dependence of two-dimensional materials (MoS2 and InSe) for gas adsorption | |

Wang † (Yaxian Wang, Bin He, Maxx Q. Arguilla, Nicholas D. Cultrara, Michael R. Scudder, Joshua E. Goldberger, Joseph P. Heremans, Wolfgang Windl; Author affiliations at The Ohio State University, Columbus, OH, USA: 1. Mechanical and Aerospace Eng, o Bin He o & Joseph P. Heremans 2.MatSE, o Yaxian Wang o , Wolfgang Windl o & Joseph P. Heremans 3. Chemistry and Biochemistry, o Maxx Q. Arguilla o , Nicholas D. Cultrara o , Michael R. Scudder o & Joshua E. Goldberger 4. Physics, o Wolfgang Windl o & Joseph P. Heremans; ) | Ab initio Informed Theory of Axis-dependent Conduction Polarity in Goniopolar Materials | |

Wang † (Jing Wang1 and Mei-Yin Chou1,2 ;1. School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430, USA , 2. Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan) | Data-Driven Approaches to Evaluating Thermal Conductivity via Molecular Dynamics Simulations: A Study of Crystalline Si and NaCl | |

Wang † (Xingyu Liu, Department of Materials Science and Engineering, Carnegie Mellon University) | Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission | |

Welch † (Eric Welch1,*, Amanda Neukirch2, Sergei Tretiak2, , Petr Obraztsov4,5, Dmitry Lyashenko1, Pavel Chizhov4, Kuniaki Konishi6, Natsuki Nemoto7, Makoto Kuwata-Gonokami7, Alexander Obraztsov4,8, Alex Zakhidov1,3 1 Department of Material Science, Engineering and Commericialization, Texas State University (*email: eww9@txstate.edu); 2 Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545; 3 Department of Physics, Texas State University, San Marcos, TX, 78666; 4 A. M. Prokhorov General Physics Institute, Moscow, Russia, 119991; 5 Department of Physics and Mathematics, University of Eastern Finland, Joensuu, Finland, 80101; 6 Institute for Photon Science and Technology, The University of Tokyo, Tokyo, Japan, 113-0033; 7 Department of Physics, The University of Tokyo, Tokyo, Japan, 113-0033; 8 Department of Physics, M.V. Lomonsov Moscow State University, Moscow, Russia, 119991) | First Principle Polaron Modeling in Hybrid Perovskites Using the GGA+U Method | |

Wheeler † (William A Wheeler, Shivesh Pathak, and Lucas K Wagner, University of Illinois at Urbana-Champaign) | Fitting effective models using QMC parameter derivatives | |

Williams † (Ivan Williams, Eric Polizzi Department of Electrical and Computer Engineering, University of Massachusetts, Amherst) | Real-Time TDDFT Selective Range Spectroscopy with Applications | |

Yang † (Yubo Yang and David Ceperley, Department of Physics, University of Illinois Urbana-Champaign) | Quantum Monte Carlo Simulation of Solid Hydrogen | |

Yao † (Xiaolong Yao1, Yeonghun Lee1, Grigory Kolesov2, Davide Ceresoli3, and Kyeongjae Cho1 1Department Materials Science and Engineering, The University of Texas at Dallas, Dallas, TX 75080, United States of America 2Harvard University, Cambridge, MA 02138, USA) | TDDFT Modeling of Electron-Enhanced Atomic Layer Deposition | |

Yu † (Maituo Yu (Carnegie Mellon University);Xiaopeng Wang (Carnegie Mellon University); Xiong-Fei Du (Carnegie Mellon University); Bohdan Schatschneider (Cal Poly Pomona); harald oberhofer (Technical University Munich); Noa Marom (Carnegie Mellon University)) | Anomalous Pressure Dependence of the Electronic Properties of Molecular Crystals Explained by Changes in Intermolecular Electronic Coupling | |

Zhan † (Cheng Zhan, Quantum Simulation Group, Lawrence Livermore National Laboratory) | Understanding the Electrochemical Interface from First-Principles DFT with Implicit Solvation Model | |

Zhang † (Zhaohan Zhang, Mu Li, Katharine Flores, Rohan Mishra) | A Machine Learning Model for Alloy Design | |

Zhang † (Xiao Zhang and Andre Schleife, University of Illinois, Champaign-Urbana) | Dynamical electronic screening in the Bethe-Salpeter Approach | |

Zhou † (Qunfei Zhou (Northwestern University); Zhenfei Liu (Wayne State University); Pierre Darancet (Argonne National Laboratories)) | Electronic Structure of Transition-Metal Phthalocyanines from Optimally Tuned Range-Separated Hybrid Functional | |

Zhou † (Qunfei Zhou (Northwestern University); Zhenfei Liu (Wayne State University); Pierre Darancet (Argonne National Laboratories)) | Electronic Structure of Transition-Metal Phthalocyanines from Optimally Tuned Range-Separated Hybrid Functional | |

Zhuang † (Houlong Zhuang, Lei Liu, and Immanuella Kankam) | From pentagonal geometries to two-dimensional materials | |

Zhuravlev † (Ivan Zhuravlev, Julia Medvedeva; Department of Physics, Missouri University of Science and Technology) | First-principles study of structural and electronic properties of amorphous In2O3:Li,Na | |

## 2017 | ||

Birenbaum †, Axiel (ORNL) (Axiel Yael Birenbaum, Valentino R. Cooper, Dilpuneet S. Aidhy, William J. Weber) | The effects of dopants on oxygen vacancies at grain boundaries in Ceria CeO2 | |

Briggs †, Emil (North Carolina State University ) (Emil Briggs, Wenchang Lu, and J. Bernholc) | RMG version 2.2 electronic structure code | |

Byun †, Young-Moo (University of Missouri, Columbia ) (Young-Moo Byun and Carsten A. Ullrich) | Assessment of long-range-corrected exchange-correlation kernels for solids: Accurate exciton binding energies via an empirically scaled Bootstrap kernel | |

Cancio †, Antonio (Ball State University ) (Antonio C. Cancio, Kieron Burke) | Fitting a round peg into a round hole -- constructing an asymptotically correct generalized gradient approximation | |

Chen †, Mohan (Temple University P32) (Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Biswajit Santra, Zhaoru Sun, Marcos F. Calegari Andrade, Michael L. Klein, John P. Perdew, and Xifan Wu) | Ab initio theory of hydrogen-bond network in liquid water | |

Eskridge †, B. Kyle (College of William and Mary ) (B. Kyle Eskridge, Henry Krakauer, and Shiwei Zhang) | Many-body frozen-orbital embedding and downfolding with auxiliary-field quantum Monte Carlo (AFQMC) | |

Ge †, Xiaochuan (Brookhaven National Laboratory) (Xiaochuan Ge and Deyu Lu) | Local dielectric response theory: A pathway for electronic excitation Embedding | |

Goh †, Wen Fong (University of California, Davis ) (Wen Fong Goh and Warren E. Pickett) | Dirac semimetal to Weyl semimetal phase transition in strained Ca3BiP | |

Hartman †, Steven (Washington University in St. Louis) (Steven Hartman, Arashdeep Thind, Sung Beom Cho and Rohan Mishra) | First-principles investigation of anion ordering in YBaFe2O5F | |

Howard †, Jason (Wake Forest University) (Jason Howard and N.A.W. Holzwarth) | Ab-initio study of Li-ion electrolyte Li2(OH)Cl | |

Hwang †, Jeongwoon (University of Texas at Dallas Hwang P9) (Jeongwoon Hwang, Chenxi Zhang, and Kyeongjae Cho) | Structural and electronic phase transitions of MoTe2 induced by Li ionic gating | |

Ismail-Beigi †, Sohrab (Yale University) (Sohrab Ismail-Beigi, Subhasish Mandal, Minjung Kim, Eric Mikida, Kavitha Chandrasekar, Qi Li, Eric Bohm, Prateek Jindal, Nikhil Jain, Laxmikant V. Kale, Glenn J. Martyna) | Large scale ab initio ground and excited state calculations using the OpenAtom software | |

Jing , Wang (Georgia Institute of Technology) (Wang Jing) | Molecular-Dynamics Simulations of Copper Diffusion in Copper Chalcogenide | |

Kang †, Joongoo (DGIST) (Joongoo Kang, Ji-Sang Park, Pauls Stradins, and Su- Huai Wei) | First-principles study of non-isovalent Si-III-V and Si-II-VI alloys: Covalent, ionic and their mixed phases | |

Kim †, Heung-Sik (Rutgers University P14) (Heung-Sik Kim, David Vanderbilt, Kristjan Haule) | A molecular orbital DMFT approach for the insulating nature of a deficient spinel compound GaV4S8 | |

Kim †, Jinwoong (Rutgers University) (Jinwoong Kim,_ Heung-Sik Kim, and David Vanderbilt) | Topological semimetal phase in half-metallic GdN | |

Kotiuga †, Michele (Rutgers, The State University of New Jersey Kotiuga P15) (Michele Kotiuga and Karin M. Rabe) | Electron Doping of SmNiO3 from First Principles | |

Liu †, Shi (Carnegie Institution for Science) (Shi Liu and R. E. Cohen) | Hydrostatic Pressure Enhanced Ferroelectric Polarization in ABC ferroelectrics | |

Liu †, Xingyu (Carnegie Mellon University) (Xingyu Liu, Xiaopeng Wang, Cameron Cook, Bohdan Schatschneider, and Noa Marom) | On the Possibility of Singlet Fission in Crystalline Quaterrylene | |

Luo †, Ye (Argonne National Laboratory) (Ye Luo, Amrita Mathuriya, Jeongnim Kim) | A new algorithm for efficiently evaluating Jastrow factors in quantum Monte Carlo | |

Mandal †, Subhasish (Yale University) (Subhasish Mandal, Omur E. Dagdeviren, Ke Zou, Chao Zhou, Georg H. Simon, Frederick J. Walker, Charles H. Ahn, Udo D. Schwarz, Eric I. Altman, and Sohrab Ismail-Beigi) | Generating Dirac mass by local symmetry breaking in SnTe topological crystalline insulator '96 | |

Modine , N. A. (Sandia National Laboratories) (N. A. Modine) | Long Time Behavior of Time-Dependent Density Functional Theory | |

Monserrat †, Bartomeu (Bartomeu Monserrat) (Bartomeu Monserrat and David Vanderbilt) | Temperature effects in spin-orbit physics from first principles | |

Mu †, Sai (Oak Ridge National Laboratory) (Sai Mu, G. Samolyuk, S. Wimmer, S. Khan, Sergiy Mankovsky, and G. M. Stocks) | First-principles Study Of The Residual Resistivity Of Single-Phase Ni-based Concentered Solid Solution and High Entropy Alloys | |

Muechler , Lukas (Princeton University - Singlet) (Lukas F. Muechler) | Topological nonsymmorphic metals from band inversion | |

Nery †, Jean Paul (Stony Brook University) (Jean Paul Nery and Philip B. Allen) | Temperature-dependence of the forbidden (222) reflection in silicon | |

Ospadov †, Egor (University of Toronto Scarborough) (Egor Ospadov, Ilya G Ryabinkin, and Viktor N. Staroverov) | Improved method for generating exchange-correlation potentials from electronic wave functions | |

Pan †, J. (Temple University) (J. Pan, H. Peng, J. Yu, X. Qian, H. Banjade, J. P. Perdew, Q. Yan) | Construction of a 2D materials database and computational materials discovery of 2D photocatalysts | |

Perera †, Duwage C. (University of Maine, Orono) (Duwage C. Perera, Jayendran C. Rasaiaha) | Quantum Mechanical studies of catalytic effects on water splitting | |

Rawal †, Takat B. (University of Central Florida) (Takat B. Rawal, Duy Le, and Talat S. Rahman) | First-principles study of single-layer MoS2-based catalysts for alcohol synthesis from syngas | |

Remsing †, Richard C. (Temple University) (Richard C. Remsing, Michael L. Klein, and Jianwei Sun) | A refined description of solid, liquid, and supercooled silicon with the SCAN density functional | |

Santosh †, Santosh (Oak Ridge National Laboratory) (Santosh KC, Michael A. McGuire, Valentino R. Cooper) | First-principles investigation of the magnetic behavior and interlayer coupling in layered CrCl3 and CrTe3 | |

Tamijani †, Ali (Wake Forest University) (Ali Abbaspour Tamijani and Elham Ebrahimiaqda) | Probing the (110)-Oriented Plane of Rutile ZnF2: A DFT Investigation | |

Villanova †, John (Virginia Tech) (John Villanova, Edwin Barnes, and Kyungwha Park) | Engineering and probing topological properties of Dirac semimetal films by asymmetric charge transfer | |

Wang †, Mengen (Brookhaven National Laboratory) (Mengen Wang, Jianqiang Zhong, Anibal Boscoboinik1 and Deyu Lu) | First principles study of the bilayer (alumino)silicate / Ru(0001) heterojunction | |

Wang †, Hongwei (Temple University) (Hongwei Wang, Pratik Dhuvad, Panshuo Wang, Hongjun Xiang, and Xifan Wu) | Alternative techniques to stabilize highly polar BiFeO3-type phase in Pnma Perovskites | |

Wang †, Xiaopeng (Carnegie Mellon University) (Xiaopeng Wang, Taylor Garcia, Stephen Monaco, Bohdan Schatschneider, Noa Marom) | Effect of crystal packing on the excitonic properties of rubrene polymorphs | |

Wang †, Yuanxi (Pennsylvania State University) (Yuanxi Wang, Vincent H. Crespi) | Resonance Raman intensities including excitonic effects from firstprinciples: application to 2D materials | |

Witt †, William (Princeton University) (William C. Witt and Emily A. Carter) | Orbital-free density functional theory with atom-centered density Matrices | |

Zhao †, X (Ames Laboratory) (X, Zhao, J. Liu, Y. X. Yao, C. Z. Wang, and K. M. Ho) | Correlation matrix renormalization method for correlated electron systems and application to crystalline phases of atomic hydrogen | |

## 2013 | ||

Addagarla, Tejas (University of Massachusetts, Amherst) | FEAST real-time propagation scheme for TDDFT with study of CNT's plasmonic effects | |

Addari, Danilo (CNR IOM Cagliari) | Coprecipitation of Cd(II) aqua-ion on calcite surface: a first principles study | |

Artrith, Nongnuch (Massachusetts Institute of Technology) | Density-Functional Theory Study of the Equilibrium Shape of Gold-Copper Nanoalloys | |

Atlas, Susan (University of New Mexico) | Deconstructing Densities | |

Baroni, Stefano (SISSA) | Simulating Electron Energy Loss Spectroscopy in Large Systems | |

Casula, Michele (Universite Pierre et Marie Curie and CNRS) | First-principles calculations of the improper s-wave symmetry for the electronic pairing in iron-based superconductors | |

Changlani, Hitesh (University of Illinois at Urbana Champaign) | Semistochastic Quantum Monte Carlo with the use of spatial and time reversal symmetries | |

Chen, Xin (Oak Ridge National Laboratory) | High magnetocrystalline anisotropy in oxides with near cubic local environments | |

Cooper, Valentino (Oak Ridge National Laboratory) | Orbital engineering of carrier mobilities and densities at oxide interfaces | |

Dixit, Hemant (Oak Ridge National Laboratory) | ZnAl2O4 spinel: electronic structure and formation energy of native defects | |

Dogan, Mehmet (Yale University) | Ab initio study of the BaTiO3/Ge interface | |

Dreyer, Cyrus (University of California, Santa Barbara) | Absolute surface energies of polar and non-polar planes in GaN | |

Dvorak, Marc (Colorado School of Mines) | The role of long-range order and local sublattice symmetry breaking in defected graphene | |

Garrity, Kevin (Rutgers University) | Pseudopotentials for high-throughput DFT calculations | |

Glaid, Andrew (Duquesne University) | Correlation between band gap and electronegativity of substituted atoms in the TiO_{2} crystalline structure | |

Gunceler, Deniz (Cornell University) | Nonlinear continuum model for solvated electronic structure | |

Holzwarth, Natalie (Wake Forest University) | First principles modeling of the interface between a solid state lithium thiophosphate electrolyte and a lithium metal anode | |

Honrao, Shreyas (Cornell University) | Density-functional Study of the Kinetics of Chemical Transformation of Cobalt to Cobalt Oxides | |

Jiang, Jie (Yale University) | CdSe quantum dot/carbon nanotube hybrid photovolatic systems | |

Jiang, Lai (University of Pennsylvania) | Multigap Semiconducting ferroelectric perovskites | |

Kakekhani, Arvin (Yale University) | A Potentially New Window towards Catalysis: Polarization Dependent Chemistry on Ferroelectric Surfaces | |

Kapetanakis, Myron (Vanderbilt University & ORNL) | Direct Determination of the Chemical Bonding of Individual Impurities in Graphene. | |

Kestyn, James (University of Massachusetts Amherst) | FEAST Eigensolver for non-Hermitian Problems in Quantum Mechanics | |

Koufos, Alexander (George Mason University) | Fully-optimized study of the electronic structure of FeSe | |

Kumar, Anil (Rutgers University) | First-order metal-insulator transitions in vanadates from first principles | |

Li, Yan (North Carolina State University) | Mechanistic Aspects of Nitrogen Cycle: the Action of Copper-Containing Nitrite Reductase | |

Liu, Jianpeng (Rutgers) | Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ | |

Liu, Shi (University of Pennsylvania) | First-principles-guided design of classical interatomic potential for oxides | |

Lu, Deyu (Brookhaven National Laboratory) | Environment-dependent U for CeOx from first principles | |

Ma, Fengjie (College of William and Mary) | Auxiliary-field quantum Monte Carlo calculations in solids | |

Modine, Normand (Sandia National Laboratories) | Representing the Thermal State in Time-Dependent Density Functional Theory | |

Nguyen, Huy (Reed College) | A pedagogical program in MATLAB for auxiliary-field quantum Monte Carlo | |

Poole, Tom (Imperial College London) | Accurate total energy derivatives from correlated sampling diffusion Monte Carlo calculations | |

Purwanto, Wirawan (College of William and Mary) | An auxiliary-field quantum Monte Carlo study of the chromium dimer | |

Quan, Yundi (University of California Davis) | Fine structures in electronic structure calculations | |

Reyes-Lillo, Sebastian (Rutgers University) | High-throughput database search of antiferroelectric materials in ABX2 | |

Rodriguez-Vega, Martin (College of William and Mary) | Ground state of double layer graphene heterostructures in the presence of charged impurities | |

Salam, Akbar (Wake Forest University) | Computational study of tautomerism and aromaticity in tropolone and its sulphur substituted analogues | |

Saldana-Greco, Diomedes (University of Pennsylvania) | Carrier Density Modulation in the Graphene/Ferroelectric Interface | |

Satta, Alessandra (CNR-IOM Cagliari) | Carboxyl groups on hydrated calcite from first principles | |

SHI, HAO (The College of William and Mary) | Recent developments in auxiliary-field quantum Monte Carlo: symmetry and constraint release | |

Singh, Arunima (Cornell University) | Computational synthesis of single-layer III-V materials | |

Swartz, Charles (Temple University) | Ab initio studies of ionization potentials of hydrated hydroxide and hydronium | |

Triola, Christopher (College of William and Mary) | Screening and Collective Modes of Gapped Bilayer Graphene | |

Wang, Yun-Peng (University of Florida) | Electronic Structure and Transport at Silicene-Ag Interface | |

Xian, Lede (Georgia Tech) | Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene | |

Yang, Li (Washington University) | Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides | |

Ye, Meng (Rutgers, the State University of New Jersey) | First-principles study of the dynamical magnetic charge tensor | |

Zhang, Hengji (The University of Texas at Dallas) | Theoretical and experimental investigation on thermoelectric properties of Mg2Si | |

Zhang, Hongbin (Department of Physics and Astronomy, Rutgers University) | J$_ext{eff}=frac{1}{2}$ insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study | |

Zhang, Junhua (College of William and Mary) | Chiral superfluid states in hybrid graphene heterostructures | |

Zhou, Yuanjun (Rutgers University) | Ground state structure searching in perovskite superlattices | |

Zhuang, Houlong (Cornell University) | Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting | |

## 2012 | ||

Aminpour, M. (University of Central Florida) | Physisorption of Three Amine Terminated Molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The role of van der Waals Interactions | |

Berlijn, T. (Brookhaven National Laboratory) | Effects of Disordered Substitutions and Vacancies In Fe Based Superconductors from First Principles | |

Birol, T. (Cornell University) | Structural and Electronic Trends in Rutile Compounds | |

Cancio, A. (Ball State University) | Laplacian-Based Models for the Exchange Energy | |

Cheiwchanchamnangij, T. (Case Western Reserve University) | Quasiparticle Band Structure Calculations of Monolayer, Bilayer, and Bulk MoS2 | |

Chen, Z. (University of Massachusetts at Amherst) | Spectral Propagation Schemes for TDDFT Calculations with Applications to Molecules and CNT's | |

Das, H. (Cornell University) | First Principles Investigation of Structural and Electronic Properties of Hexagonal Rare-Earth Ferrites, RFeO3 (R=Lu-Tm) | |

Fellinger, M. (The Ohio State University) | Ab Inito-Based Interatomic Potentials for Body-Centered Cubic Refractory Metals | |

Garrity, K. (Rutgers University) | Modeling Piezoelectricity in Improper Ferroelectrics | |

Gavin, B. (University of Massachusetts at Amherst) | A Nonlinear Eigensolver-Based Alternative to Traditional SCF Methods | |

Ghosh, S. (Cornell University) | Above Room Temperature Ferroelectricity and Weak Ferromagnetism in LaFeO3/LnFeO3 Hybrid Improper Ferroelectrics | |

Goldsmith, Z. (University of Pennsylvania) | Constructing an Improved Ce Pseudopotential in OPIUM Code | |

Gonzalez-Hernandez, R. (Universidad del Norte, Columbia) | Interface Formation of Scandium Nitride on GaN(0001) Surface: A First-Principle Study | |

Guo, Y. (University of Cambridge, UK) | Metal-Insulator Transition of V2O3 from Screened Hybrid Functional | |

Holzwarth, N. (Wake Forest University) | First Principles Computer Simulations of Li10GeP2S12 and Related Lithium Superionic Conductors | |

Hong, J. (Rutgers University) | Spin-Phonon Coupling Effects in Transition-Metal Perovskites: A DFT+U and Hybrid-Functional Study | |

Hong, S. (University of Central Florida) | Rationale for the High Reactivity of the Interfacial Sites in Methanol Oxidation on Au/TiO2 | |

Huang, L. (Case Western Reserve University) | CsSnX3 Band Structure Calculations by the QSGW method | |

Huang, S. (Washington University) | Lattice Vibrational Modes in Si/Ge Core-shell Nanowires | |

Jiang, J. (Yale University) | Nanoscale Photovoltaics: Aminoethanethiol Coated CdSe Quantum Dots | |

Kabir, A. (University of Central Florida) | Magnetic Properties of Transition Metal Nanoparticles: A DFT-Inhomogeneous-DMFT Analysis | |

Kakekhani, A. (Yale University) | Ferroelectric Surface Chemistry: First Principle Study of Nox Decomposition | |

Kara, A. (University of South Florida) | Adsorption Characteristics of Acenes on Cu(110) and Ag(110) | |

Kaur, A. (University of California Davis) | Core Polarization Effects from Dielectric Eigenpotentials | |

Kestyn, J. (University of Massachusetts at Amherst) | Real-Space All-Electron Band Structure Calculations | |

Kim, S. (University of Pennsylvania) | Strong Dependence of Oxide Work Functions on Surface Structures | |

Kolb, B. (Wake Forest University) | Teaching Computers to be Physicists: Machine Learning with Network Functions | |

Kozinsky, B. (Robert Bosch LLC) | Ab Initio Spectroscopy and Screening of Materials for Li/Air Batteries | |

Lee, J. (Cornell University) | Two-Level States In Substitutional Mixed Crystal: Ab Initio Predictions for Glass Transitions | |

Lepley, N. (Wake Forest University) | Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates | |

Letchworth-Weaver, K. (Cornell University) | Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities (grad student prize) | |

Li, Q. (Wake Forest University) | First Principles Calculations of Iodine Vacancy Centers in SrI2 | |

Li, Q. (Wake Forest University) | Transport of Hot Electrons in Scintillators: NaI and SrI2 | |

Liang, Y. (Washington University) | Enhanced Many-Electron Effects in Gated Bilayer Graphene | |

Liu, S. (University of Pennsylvania) | Development of a Classical Potential for PbTiO3 | |

Liu, Y. (Rice University) | Edges of Low-dimensional Materials: Structures, Energies, and Applications | |

Longo-Pazos, R. (The University of Texas at Dallas) | Intrinsic Voltage Limit and Crystal Field Splitting in Silicate Cathode Materials for Li-Ion Batteries | |

Lopez, M. (Wake Forest University) | Ab Initio Calculation of Indirect Spin-Spin Coupling Constants | |

Lopez-Perez, W. (Universidad Del Note, Columbia) | Ab Initio Study of the Structural and Electronic Properties of Zr Adsorption on AlN (0001) Surface | |

Lu, D. (Brookhaven National Laboratory) | Beyond RPA Correlation Energies: Evaluation of Model Exchange-Correlation Kernels | |

Martins, C. (CEA, France) | Spin-Orbit Coupling within Dynamical Mean-Field Theory: Coulomb Correlations in 4d and 5d Transition Metal Oxides | |

Mendez Polanco, M. (University of Pennsylvania) | Adsorption of Alanine on Ferroelectric Surfaces (grad student prize) | |

Modine, N. (Sandia National Laboratories) | Reconstruction and Disorder at Compound Semiconductor Surfaces | |

Moussa, J. (Sandia National Laboratory) | Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space | |

Nicklas, J. (Ohio State University) | Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems | |

Nicklas, J. (Ohio State University) | Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems | |

Olsen, T. (Technical University of Denmark) | Accurate Correlation Energies from a Renormalized Adiabatic Local Density Approximation | |

Park, H. (Ohio State University) | Accurate Computational Studies of Carbon Doped Two-Dimensional Boron Nitride | |

Park, K. (Virginia Tech) | Stability of Surface States of Topological Insulators upon Nonmagnetic Absorption | |

Petruzielo, F. (Cornell University) | Semistochastic Projection | |

Punya, A. (Case Western Reserve University) | Valence Band Effective Hamiltonians in Nitride Semiconductors from QSGW Band Structures | |

Purwanto, W. (College of William and Mary) | Efficient, Pseudopotential-Free Auxiliary-Field Quantum Monte Carlo Calculations in Solids | |

Quan, Y. (University of California Davis) | Formal Valence, d Occupation, and Charge-Order Transitions | |

Rawal, T. (University of Central Florida) | Electronic and Optical Properties of Benzylpiperazine/CuI (111) System | |

Ruan, W. (Georgia Institute of Technology) | Graphene Nanoribbons with a Magnetic Edge | |

Saldana-Greco, D. (University of Pennsylvania) | Thermodynamic Stability of the CaMnO3 (001) Surface | |

Samsonidze, G. (Robert Bosch LLC) | Transport Properties of Thermoelectric Materials from First Principles | |

Schwarz, K. (Cornell University) | Coupled Cluster Studies of Molecules in Condensed Matter Environments | |

Shah, S. (University of Central Florida) | Self-Diffusion of Ag, Cu, and Ni Islands on Surfaces: An Application of SLKMC-II | |

Shepherd, C J. (University of Cambridge, UK) | The Homogeneous Electron Gas: Beyond Fixed Nodes | |

Shih, B. (State University of New York at Buffalo) | Screened Coulomb and Exchange Parameters of Localized Electrons in the Self-Consistent Constrained RPA | |

Singh, A. (Cornell University) | Molecular Dynamics Study of Ripples in Graphene and Bilayer Graphene | |

Sundararaman, R. (Cornell University) | A Framework to Generalize Polarizable Continuum Models to Capture the Non-Local Dielectric Response of Solvents (grad student prize) | |

Virgus, Y. (College of William and Mary) | Many-Body Study of Cobalt Adatoms Adsorbed on Graphene | |

Wadehra, A. (The Ohio State University) | Hybrid Density Functional Study of 2D Graphene-Boron Nitride Nanostructures | |

Wang, L. (Brookhaven National Laboratory) | The Disorder Effects in Ru Substituted BaFe2As2: Realization of Superdiffusion Mechanism | |

Wysocki, A. (University of Nebraska-Lincoln) | Microscopic Origin of the Structural Phase Transitions at the Cr2O3 (0001) Surface | |

Xian, L. (Georgia Institute of Technology) | Wave Packet Dynamics in Twisted Bilayer Graphene | |

Yan, J. (Towson University) | Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities | |

Zhuang, H. (Cornell University) | Optical Properties of Twisted Bilayer Graphene | |

## 2010 | ||

Baumeister, Paul (Institut fuer Festkoerperforschung) | Large Scale DFT with PAW in Real-Space | |

Bealing, Clive (King's College London) | Metadynamics | |

Berger, Robert (Molecular Foundry, Lawrence Berkeley National Laboratory) | First-principles band-gap engineering of SrTiO3 via biaxial strain | |

Bytautas, Laimutis (Rice University) | New ab initio approaches for accurate description of the bond breaking processes | |

Chen, Hanghui (Yale University) | Intermixtures at LaAlO3/SrTiO3 interfaces | |

Coh, Sinisa (Rutgers University) | Calculation of the Chern-Simons orbital magnetoelectric coupling | |

Garrity, Kevin (Yale University) | Pseudopotentials for high-throughput DFT calculations | |

Gong, Cheng (University of Texas at Dallas) | Metal-Graphene Interfaces: A First-Principles Study | |

Gou, Gaoyang (University of Pennsylvania) | The EFfects of cation arrangement on band gap: Theoretical studies of highly polar semiconductor PbTi1-xNixO3-x solid solutions | |

Hansel, Rachael (Vanderbilt) | Automated Generation of Highly Accurate, Effcient and Transferable Pseudopotentials | |

Holzwarth, N. A. W. (Wake Forest University) | Two implementations of the Projector Augmented Wave (PAW) formalism | |

Huang, Min (University of Texas at Dallas) | Ab initio study of the adsorption silane and disilane on Si(100)-(2x1) surface | |

Kang, Joongoo (Korea Advanced Institute of Science and Technology) | First-Principles Modeling of Nanomaterials for Energy Storage Applications | |

Kang, Wei (Brookhaven National Laboratory) | Efficient GW Method Based on an Enhanced Static Approximation | |

Khoo, K H (Lawrence Berkeley National Laboratory, Department of Energy) | Theoretical study of vibrations and Raman spectra in pristine and P-doped Si nanocrystals | |

Kim, Seungchul (University of Pennsylvania) | Polarization dependence of palladium deposit | |

Kolpak, Alexie (Yale University) | Density functional theory-based prediction of the kinetically trapped epitaxial Si/SrTiO3 interface structure | |

Lee, Jeehye (Cornell University) | Ab initio demonstration of structural phase transitions in Ruddlesden-Popper phases of strontium titanate | |

Lee, Kyuho (Rutgers University) | A Higher-Accuracy van der Waals Density Functional | |

Lu, W (North Carolina State University) | Electronic and transport properties of carbon nanoribbons: edge effects and nitrogen doping | |

Manaa, M Riad (Lawrence Berkeley National Laboratory, Department of Energy) | Exploring Athermal Initiation Mechanism of Azides | |

Markovich, Thomas (University of Houston) | A new generalization of supersymmetric quantum mechanics to arbitrary dimensionality or number of distinguishable particles | |

Marom, N (Weizmann Institute of Science) | STACKING AND REGISTRY EFFECTS IN LAYERED MATERIALS: THE CASE OF HEXAGONAL BORON NITRIDE | |

Martirez, John Mark (University of Pennsylvania) | First principles investigation of surface dynamics involving OH on thin-film BaTiO3 surfaces | |

Modine, N.A. (Sandia National Laboratories) | Implementation of the Optimized Effective Potential and Exact Exchange in Socorro | |

Polanco, Miguel Angel Mendez (University of Pennsylvania) | Influence of polarization and chemical environment on the stability of Pt/PTO/Pt capacitors | |

Qi, Tingting (University of Pennsylvania) | Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solidsolutions | |

Roy, Anindya (Rutgers University) | Theory of prospective tetrahedral ferroelectrics | |

Schwarz, Kathleen (Cornell University) | Quantum Monte Carlo backflow calculations of benzene dimers | |

Sharifzadeh, Sahar (Lawrence Berkeley National Laboratory, Department of Energy) | First-principles study of the electronic structure of organic semiconductors | |

Shih, Bi-Ching (University at Buffalo) | Screened Coulomb interactions between localized electrons in solids | |

Soluyanov, Alexey (Rutgers University) | Wannier representation of Z2 topological insulators | |

Tang, Hui (Yale University) | Self-doping in boron nanostructures: A route to structural design of metal boride nanostructures | |

Tipton, Will (Cornell University) | Quantum Monte Carlo calculations of defects in ZnO | |

Wang, Weichao (University of Texas at Dallas) | Origin of gap states in GaAs/HfO2 interface | |

Weaver, Kendra Letchworth (Cornell University) | Joint Density Functional Theory: An Approach to Ab-Initio Continuum Solvation | |

Xian, Lede (Georgia Tech University) | Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene | |

Xu, Xiao (Wake Forest University) | Projector Augmented Wave (PAW) Implementation of Hartree-Fock Formalism | |

Yang, Li (Washington University) | Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides | |

Yasi, Joseph (University of Illinois) | Mg prismatic and basal dislocation/solute interactions from rst principles | |

Zayak, A T (Lawrence Berkeley National Laboratory, Department of Energy) | First-Principles Studies of Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces | |

Zhou, Yunkai (University of Texas at Dallas) | Diagonalization-free real space DFT calculations using Chebyshev filtered subspace iteration | |

## 2009 | ||

Aliano, Antonio (Department of Chemistry, University of California, Davis; Polytechnical School, Turin, Italy) | Optical properties of nanostructures from novel density matrix based methods | |

Andreussi, Oliviero (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications | |

Banerjee, S. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |

Barraza-Lopez, Salvador (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts | |

Beaudet, Todd D. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |

Bonini, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |

Cancio, Antonio C. (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA | |

Chan, J.A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |

Chan, J.A. (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |

Cheng, Hai-Ping (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method | |

Choi, Woon Ih (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |

Chou, Mei-Yin (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts | |

Cohen, R.E. (Carnegie Institution of Washington) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Coleman, Neal (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA | |

Donadio, Davide (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |

Donadio, Davide (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |

Donadio, Davide (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |

Donadio, Davide (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |

Driver, K.P. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Du, Yaojun (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes | |

Duchemin, Ivan (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |

Eriksson, O. (Department of Physics, Uppsala University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |

Eriksson, Olle (Department of Physics, Uppsala University) | The Self Consistent Ab Initio Lattice Dynamical method | |

Fong, C.Y. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |

Galli, Giulia (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |

Galli, Giulia (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Garg, Jivtesh (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |

Ghiringhelli, Luca (Fritz-Haber Institute, Berlin, Germany) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |

Grant, Paul M. (IBM Research Staff Member, Emeritus) | Electronic structure of rocksalt copper monoxide ‚Äö√Ñ√¨ a proxy for high temperature superconductivity | |

Gygi, Francois (Department of Applied Science, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |

Gygi, Francois (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |

Gygi, Francois (Department of Applied Science, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |

Han, Myung Joon (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |

Han, Myung Joon (University of California, Davis) | First-principle simulation of Cerium compounds | |

He, Yuping (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |

Hennig, Richard (Cornell University, Department of Materials Science and Engineering) | Quantum Monte Carlo calculations of benzene dimers | |

Holzwarth, N. A. W. (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes | Slides |

Jhi, Seung-Hoon (Department of Physics, Pohang University of Science and Technology) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |

Jr., Louis G. Hector, (General Motors Technical Center, Warren, Michigan) | Mg solid solution strengthening from first principles | |

Junes, Jan (University of California, Davis) | Microscopic theory of many- electron behavior | |

Kasinathan, Deepa (University of California, Davis) | Microscopic theory of many- electron behavior | |

Katsnelson, M. I. (Institute for Molecules and Materials, Radboud University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |

Katsnelson, Mikhail (Institute for Melecules and Materials, Radbound University) | The Self Consistent Ab Initio Lattice Dynamical method | |

Kaur, Amandeep (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Kent, Paul (Oak Ridge National Laboratory) | Comparative study of metal clusters by quantum Monte Carlo method | |

Kim, Jeongnim (National Center for Supercomputing Applications, Materials Computation Center for University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |

Kim, Yong-Hyun (National Renewable Energy Laboratory; Graduate School of Nanoscience and Technology, Korea Advanced Institute of Science and Technology) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |

Kim, Kwiseon (National Renewable Energy Laboratory) | ||

Kopernik, Klaus (University of California, Davis) | Microscopic theory of many- electron behavior | |

Lany, S. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |

Lany, Stephan (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |

LeVee, Amy (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads | |

Li, Tianshu (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |

Li, Yan (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |

Li, Yan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Liu, Kai (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |

Lu, Deyu (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |

Lu, Deyu (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |

Martin, Richard M. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |

Martin, Richard M. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |

Marzari, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |

Marzari, Nicola (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications | |

Matsumoto, Munehisa (University of California, Davis) | First-principle simulation of Cerium compounds | |

Militzer, B. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Needs, R. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Nguyen, Viet (Department of Chemistry, University of California, Davis) | ||

Pardo, V. (Department of Physics, University of California, Davis; Departamento de Fisica Aplicada, Universidadde Santiago de Compostela) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |

Pask, J.E. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x | |

Pickett, Warren (University of California, Davis) | Microscopic theory of many- electron behavior | |

Pickett, W. E. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |

Pickett, Warren E. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |

Pickett, Warren (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Pickett, Warren E. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |

Ping, Yuan (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |

Prodan, Emil (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads | |

Rios, P. Lopez (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Rocca, Dario (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |

Rocca, Dario (Department of Chemistry, University of California, Davis) | ||

Rudin, Sven P. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |

Rudin, Sven (Theoretical Division, Los Alamos National Laboratory) | The Self Consistent Ab Initio Lattice Dynamical method | |

Savrasov, Sergey Y. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |

Savrasov, Sergey Y. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |

Savrasov, Sergey (University of California, Davis) | First-principle simulation of Cerium compounds | |

Schwarz, Kathleen A. (Cornell University, Department of Chemistry and Chemical Biology) | Quantum Monte Carlo calculations of benzene dimers | |

Shaughnessy, M. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |

Singh, R. R. P. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |

Snow, Ryan (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |

Sorella, Sandro (SISSA, Trieste, Italy) | The nature and strength of inter-layer bonding in graphite | |

Souvatzis, A. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |

Spanu, Leonardo (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite | |

Toulouse, Julien (Université Pierre et Marie Curie, France) | Quantum Monte Carlo calculations of benzene dimers | |

Towler, M. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Trinkle, Dallas R. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |

Trinkle, Dallas R. (Department of Materials Science and Engineering, Univ. of Illinois) | Mg solid solution strengthening from first principles | |

Umrigar, Cyrus (Cornell University, Department of Physics) | Quantum Monte Carlo calculations of benzene dimers | |

Wilkins, J.W. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Wu, Yuning (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method | |

Wu, Z. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |

Yang, L.H. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x | |

Yasi, Joseph A. (Department of Physics, Univ. of Illinois, Urbana-Champaign) | Mg solid solution strengthening from first principles | |

Yin, Zhiping (University of California, Davis) | Microscopic theory of many- electron behavior | |

Yin, Zhiping (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |

Yin, Quan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Yin, Zhiping (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |

Yin, Quan (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |

Ylvisaker, Erik (University of California, Davis) | Microscopic theory of many- electron behavior | |

Ylvisaker, Erik (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |

Yu, Min (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |

Zhang, Cui (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |

Zunger, A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |

Zunger, Alex (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |

## 2008 | ||

Bajdich, Michal (North Carolina State University) | Slater determinant and pfa an expansions for wave functions in electronic structure QMC | |

Barraza-Lopez, Salvador (Virginia Tech) | The interaction between a molecular magnet monolayer and a metallic surface | |

Beaudet, Todd (UIUC) | Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study | |

Chen, Yun-Wen (University of Florida) | First-pinciples study of -quartz (0001) surface and its interaction with water layers | |

Chen, Hanghui (Yale University) | A First Principle Study of LaAIO3/SrTiO3 Heteointerfaces | |

Coh, Sinisa (Rutgers University) | Is electric polarization well-defined in a Chern insulatoR? | |

Driver, K.P (The Ohio State University) | Quantum Monte Carlo Study of the Elastic Instability of Stishovite Under Pressure | |

Fellinger, Michael (The Ohio State University) | Development of an embedded atom method potential for vanadium | |

Garg, Jivtesh | Ab-initio simulations of grain boundary sliding in aluminum and nickel | |

Garrity, K.F (Yale University) | Phase Diagram of Sr on Si (100): a first-principles study | |

He, Jun (Argonne National Laboratory) | The Effects of Surface and Interface Compensation on the Polarization in Ferroelectric PbTiO3 Ultrathin Films | |

Hodak, Miroslav (North Carolina State University) | Hybrid DFT/DFT study of Cu(II) binding to prion protein | |

Huda, Muhammad (National Renewable Energy laboratory) | Electronic Structure of ZnO:GaN Compounds: Asymmetric Bandgap Engineering | |

Jiang, jie (NC State University) | Edge states and defects in carbon nanoribbons | |

Johnston, Karen (1Max-Planck Institute for Polymer Research) | Adsorption of organic molecules on the Si (001) surface | |

Kim, Seungchul (Seoul National University) | Origin of Unusual Electronic and Atomic Structures of Epitaxial Graphene on SiC | |

Kolorenc, Jindrich (North Carolina State University) | Diffusion Monte Carlo study of compressed FeO | |

Kovacik, Roman (Trinity College Dublin) | Calculation of maximally localized Wannier functions and hopping parameters for LaMnO3 | |

Lau, Kah (George Washington University) | Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell | |

Malashevich, Andrei (Rutgers University) | First-principles study of improper ferroelectricity in TbMnO3 | |

Nduwimana, A (Clark Atlanta University) | Spatial charge confinement in core-shell nanowire heterostructures | |

Parker, William (The Ohio State University) | New density functional and backflow transformation applied to Si interstitial defects | |

Petruzielo, F (LASSP) | Compact and accurate quantum Monte Carlo wave functions for first row atoms | |

Rudin, Sven (Los Alamos National laboratory) | Hysteretic Phase Transition Predicted in Indium-Plutonium Alloy | |

Salvetti, M | Strain-dependence of the superconducting critical temperature Tc in Al and Nb from first principles | |

Subedi, Alaska (University of Tennesee) | Bonding in Zintl phase hydrides: Density functional calculations for SrAlSiH, SrAl2H2, SrGa2H2 and BaGa2H2 | |

Tang, Hui (Yale University) | Buckling of Boron Sheets and Nanotubes: A First Principle Study | |

Wu, Henry (UIUC) | Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data | |

Xu, Xiao (Wake Forest University) | Projector Augmented Wave Formulation of Optimized Effective Potential Density Functional Theory - PAW-OEP | |

Yu, Min (UIUC) | Energy Density Method on semiconductor | |

Yu, Liping (North Carolina State University) | Local dielectric permittivity profiles of sapphire/polypropylene interfaces | |

Zhang, G (Indiana State University) | First-principles theory for femtomagnetism | |

## 2006 | ||

Abtew, Tesfaye (Ohio University) | Hydrogen diffusion and its consequences in light exposed a-Si:H | |

Baletto, Francesca | Structural effect induced by excess charges on ice systems | |

Bonini, N | Anharmonic effects in graphene, graphite and carbon nanotubes: thermal expansion and phonon lifetimes | |

Cancio, Antonio (Ball State University) | Developing an empirical Laplacian-based model for the exchange-correlation energy | |

Driver, Kevin (The Ohio State University) | Quantum Mechanical Predictions of Defect Properties for Realistic Device Simulations | |

Du, Yaojun (Wake Forest University) | Li-ion diffusion mechanisms in y-Li3PO4 electrolytes | |

Güçlü, A (Cornell University) | Electron Localization in Strongly Correlated Quanrum Dots | |

Herwadkar, Aditi (Case Western Reserve University) | Electronic structure calculations of transition metal and rare earth nitrides ising LSDA+U | |

Holzwarth, N.A.W (Wake Forest University) | Electronic structures of four crystalline phases of FPO4 | |

Inam, F (Ohio University) | Simulaiton of liquid and amorpous Germanium diselenide surfaces | |

Ismail-Beigi, Sohrab (Yale University) | Ab initio prediction of the electronic and optical properties of single-walled GaN nanotubes | |

Jochym, Dominik (Durham University) | Non-local study of exchange-correlation holes in model metal surfaces | |

Jungthawan, Sirichok (Suranaree University of Technology) | Direct enumeration of alloy con gurations for semiconductor electronic structure properties | |

Kent, P (Oak Ridge Naional Laboratory) | Density functional calculations of the magnetic structure of FePt nanoparticles | |

Kim, Jeongnim (UIUC) | Development of qmcPACK | |

Kolliias, Alexander (Purdue Universtiy) | Large STO-NG expansions for All Electron Quantum Monte Carlo Trial Functions | |

Lee, Byounghak (Lawrence Berkeley National Laboratory) | Exchange-Correlation in Screened-Exchange Density Functional Methods | |

Li, Shen (Rutgers University) | Ferroelectricity and multiferroicity in the Dion-Jacobson compounds ABiNb2O7, A=Cs, (MnCl), from rst principles | |

Lin, Pei (Georgia Institute of Technology) | Ab Initio Study of Helium Cluster Formation at the Vacancy in Palladium | |

Lukashev, Pavel (Case Western Reserve University) | Structural and Electronic Properties of Copper Sulfides | |

Malashevich, Andrei (Rutgers University) | First-principles study of polarization and piezoelectric properties of MgxZn1-xO | |

Mattson, William (U.S. Army Research Laboratory) | First-Principles Calculation of the Diamond Shock Hugoniot | |

Mostofi, Arash | ONETEP: Linear Scaling DFT with Plane-Waves- Mehods and Applications | |

Nduwimana, Alexis (Georgia Institute of Technology) | Confinement and surface effects on the piezoelectric properties of ZnO and AlN nanowires | |

Parker, William (The Ohio State University) | Testing Approximations in Quantum Mont Carlo on Silicon Single Self-interstitial Defects | |

Prneda, Miguel (University of California, Berkeley) | Dynamics of wave packets under electric fields | |

Thonhauser, Timo (Rutgers University) | Churning the Chern Numbers: An Investigation of the Insulator/Chern-Insulator Transition | |

Trimarchi, Giancarlo (National Renewable Energy laboratory) | Determination of crystal structure by evelutionary algorithms | |

Wadehra, Amita (The Ohio State University) | Density functional study of charged self-interstitials in silicon | |

Walter, Eric (College of William and Mary) | Hartree-Fock Pseudopotentials within the Opium Package | |

Wang, Xinjie (Rutgers University) | Dependence of anomalous Hall effect on spin-orbit coupling strength in bcc Fe | |

Wood, Brandon | A first-principles molecular dynamics study of hydrogen diffusion in select fuel-cell materials | |

Wu, Xifan (Rutgers University) | Wannier-based definition of layer polarizations in perovskite superlattices | |

Yan, Jia-An (Georgia Institute of Technology) | Quantum Size Effect in the Electronic Properties of Silicon Nanowires | |

Yang, Li (Georgia Institute of Technology) | Electronic Structure of Core-Shell Semiconductor nanowires | |

Yates, Jonathan (Lawrence Berkeley National Laboratory) | Probing the ab-initio Fermi surface efficiently using Wannier interpolation | |

## 2005 | ||

Abraham, Yonas (Targacept, Inc) | DYNEVA: Electronic Eigenvalue descriptors derived from quantum molecular dynamics | |

Anderson, James (McMaster University) | Fukui Functions in Dewar Molecules | |

Bennett, Joseph (University of Pennsylvania) | Opium Generated Pseudopotentials | |

Bonini, Nicola | Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111) | |

Bonini, Nicola | Structural, vibrational and thermodynamical properties of carbon allotropes from first-principles: form graphite to nanotubes | |

Cancio, Antonio (Ball State University) | Empirical Laplacian-based model of the adiabatic exchange-correlation energy density in Si | |

Casula, Michele (SISSA) | Lattice regularized diffusion Monte Carlo | |

Choi, Hyoung Joon (Korea Institute for Advanced Study) | Structures and electronic structures of K3C60 monolayers | |

Clark, Bryan (University of Illinois at Urbana-Champaign) | Calculation of off-diagonal long range order in Bulk 4He | |

Conley, Kevin (Wake Forest University) | A Four-Component Relativistic PAW Method | |

Dabo, Ismaila | Vibrational Recognition of CO adsorption sites on transition metal surfaces | |

Delaney, Kris (University of Illinois at Urbana-Champaign) | Coupled Electron-Ion Monte Carlo Study of Hydrogen | |

Diéguez, Oswaldo (Rutgers University) | First-principles simulations at constant electric polarization | |

Dion, Maxime (Rutgers University) | Scaling in time dependent current density functional theory | |

Driver, Kevin (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon | |

Du, Yaojun (The Ohio State University) | From point defects to the extended structure in Si | |

Esler, Kenneth (University of Illinois at Urbana-Champaign) | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |

Güçlü, A (Cornell University) | Quantum Monte Carlo study of composite fermions in quantum dots | |

Hino, Osamu (Cornell University) | Finite Expectation Value Coupled Cluster Method | |

Holzwarth, N.A.W (Wake Forest University) | The electronic structure of zeta-BEDT-TTF.PF6 a comparison of self-consistent field and Hubbard model analyses | |

Khoo, K (University of California at Berkeley) | First-principles study of the conductance of hydrogen-decorated nanojunctions | |

Kim, Kwiseon (National Renewable Energy Laboratory) | Atomistic material design by optimization for semiconductor nanostructures | |

Kinoshita, Tomoko (Cornell University) | Coupled cluster method tailored by configuration interaction | |

Koentopp, M (Rutgers University) | Molecular conductance at finite voltage: bias driven evolution of Kohn-Sham orbitals | |

Kozinsky, Boris | Dielectric properties of single-wall carbon nanotubes from first-principles | |

Kudin, Konstantin (Princeton university) | Free energy profile along a discretized reaction path via the hyperplane constraint force and torque | |

Laref, A (National Taiwan University) | Magnetism of Fe/BN-Nanotube Hybrid Structure | |

Lee, Chi-Cheng (Brookhaven National Laboratory and Tamkang University) | Electronic symmetry breaking probed via local in-gap excitations in NiO and CoO: application of first-principles Wannier functionsto linear response of strongly correlated systems | |

Lee, Young-Su | Engineering the electronic structure and transport properties of carbon nanotubes via sidewall chemical functionalizations: a first-principle approach | |

Mason, Sara (University of Pennsylvania) | Orbital-speci c contributions to chemisorption | |

Mostofi, Arash (University of Cambridge) | ONETEP: Linear Scaling DFT with plane-waves: methods and applications | |

Nakhmanson, Serge (Rutgers University) | Polarization enhancement in two- and three-component ferroelectric superlattices | |

Neaton, J (Lawrence Berkeley National Laboratory) | Correlation and electronic level alignment at metal-molecule interfaces: benzene on graphite | |

Niu, Qian (University of Texas) | Berry phase and the anomalous Hall effect | |

nu-ESPRESSO, (SISSA) | The nu-ESPRESSO deveplopment project | |

Nunez, Matias (North Carolina State University) | Tuning the Schottky barrier height at interfaces between metals and crystalline oxides | |

Parker, Williams (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon | |

Petrosyan, A (Molecule Structure Research Center NAS of Armenia) | Electron density distribution in N-oxalyl-L-arginine (nola) crystal | |

Scherlis, Damian | Multiplet splittings in organometallic compunds: a GGA+U approach | |

Scherlis, Damian | Stacking of conjugated oligomers and polymers in vacuum and in solution from first-principles | |

Shin, Young-Han (University of Pennsylvania) | Nucleation and growth mechanism of ferroelectric domain-wall motion | |

Shin, Daejin (Arizona State University) | Fixed-phase path integral monte carlo simulations of quantum dots in magnetic fields | |

Shumway, John (Arizona State University) | Path integral Monte Carlo simulations of nanowires and quantum point contacts | |

Sit, P | Electron-transfer diabatic free-energy surfaces from first-principles molecular dynamics | |

Tangney, Paul (Lawrence Berkeley National Laboratory) | Velocity dependence of sliding friction between concentric nanotubes | |

Thompson, Scott (University of Georgia) | A Theoretical Study of Copper Adsorption on the (110) Surface of TiO2 | |

Trinkle, D (Air Force Research Laboratory and The Ohio State University) | Martensitic phase transitions in Titanium at the atomic length scale | |

Umari, P | Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations | |

Umriar, Cyrus (Cornell University) | Energy and variance optimization of many-body wave functions | |

van Faassen, Meta (Rutgers University) | Excitation response properties of polymers and molecules using time-dependent current-DFT | |

Volja, D (Brookhaven National Laboratory) | Lattice, Charge, Spin, and Orbital Ordering of Insulating La0.5Ca0.5MnO3 | |

Wang, Haitao (Cornell University) | Hartree-Fock calculation of molecular wires via non-equilibrium Green's function approach | |

Wang, Xinjie (Rutgers University) | First-principles calculation of Born effective charges and dielectric constants in finite electric fields via Berry phase approach | |

Welch, Erik (The Ohio State University) | Anharmonic effects in self-diffusion coefficients of Nickel | |

Wood, Brandon | Dynamics and thermodynamics of superionic materials: the case of alpha-AgI | |

Yanai, Takeshi (Cornell University) | Canonical mean field theory | |

Yang, Li (Georgia Tech) | Exitonic and optical absorption of the silicon nanowire | |

Zayak, Alexey (Rutgers University) | Electronic structure and magnetism of SrRuO3 under epitaxial strain | |

Zhang, Qin (The University of Georgia) | Structural, vibrational and electronic analysis of titanium-carbide nanocrystals | |

## 2004 | ||

Abraham, Y | Optimization with Surrogates for Electronic-Structure Calculations | |

Abraham, Y | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions | |

Alford, J.A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |

Andersen, K.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |

Armiento, R | Recent Developments of Subsystem Functionals | |

Atlas, S.R | Ensemble Density Functional Theory for Multiscale Dynamical Potentials | |

Bagayoko, D | A Mathematical Solution to the Band Gap Catastrophe | |

Baruah, T | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |

Bernholc, J | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |

Bernstein, N | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |

Bester, G | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |

Biermann, S | Electronic Correlations in the Multi-Orbital System BaVS2 | |

Brand, S | Non-Local Treatment of Correlation in Density Functional Theory | |

Brooks, B.R | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |

Browning, N.D | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |

Browning, N.D | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |

Burke, K. | Correlation Energies in the High Density Limit | |

Burke, K | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |

Burke, K | Nearly Degenerate Excitations in Density Functional Theory | |

Burke, K | Density Functional Theory, Adiabatic Connection, and Excited States | |

Cancio, A | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom | |

Car, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |

Car, R | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |

Car, R | Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon | |

Carrier, P | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends | |

Cave, R.J | Nearly Degenerate Excitations in Density Functional Theory | |

Ceder, G | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |

Ceperley, D.M | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |

Ceperley, D.M | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |

Cherno, D.F | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations | |

Chiesa, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |

Chou, M.Y | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |

Chou, M.-Y | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties | |

Chou, M.Y | Lattice Vibrations of Silicon Nanowire [110] | |

Chou, M-Y | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom | |

Chu, J-W | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |

Clark, S.J | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |

Clark, S.J | Non-Local Treatment of Correlation in Density Functional Theory | |

Cococcioni, M | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |

Cococcioni, M | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |

Csonka, G.I | Energies of Organic Molecules and Atoms in Density Functional Theory | |

D'Avezac, M | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |

Das, D | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |

Davenport, J | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF2 | |

Dion, M | Van der Waals Forces in Density Functional Theory | |

Disko, M.M | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |

Du, Y | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |

Ederer, C | First-Principles Prediction of Magnetoelectric Switching in BiFeO2 | |

Esler, K.P | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |

Fattebert, J-L | Optical Properties of Silicon Nanoparticles in the Presence of Water | |

Frisch, M.J | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |

Güuclü, A.D | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields | |

Galli, G | Optical Properties of Silicon Nanoparticles in the Presence of Water | |

Garcia, A | A New Proposal for a United Pseudopotential Format | |

Gaudoin, R | Density Functional Theory, Adiabatic Connection, and Excited States | |

George, A.M | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |

Georges, A | Electronic Correlations in the Multi-Orbital System BaVS3 | |

Gibbons, K.E | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |

Gibson, M.C | Non-Local Treatment of Correlation in Density Functional Theory | |

Grossman, J.C | Optical Properties of Silicon Nanoparticles in the Presence of Water | |

Hammes-Schier, S | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |

Hansen, L.B | Partly Occupied Wannier Functions | |

Hazzard, K.R.A | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |

Hazzard, K.R.A | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |

Hazzard, K.R.A | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |

He, L | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |

Hennig, R.G | Diffusion Monte Carlo for High-Pressure Silicon Phases | |

Hennig, R.G | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |

Hennig, R.G | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |

Holzwarth, N.A.W (Wake Forest University) | Optimization with Surrogates for Electronic-Structure Calculations | |

Holzwarth, N.A.W (Wake Forest University) | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions | |

Holzwarth, N.A.W (Wake Forest University) | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) | |

Hyldgaard, P | Van der Waals Forces in Density Functional Theory | |

Iñiguez, J | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys | |

Iddir, H | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |

Idrobo, J.C | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |

Ignatius, J | Multigrid Methods for Electronic Structure Calculations | |

Jacobson, K.W | Partly Occupied Wannier Functions | |

Jayanthi, C.S | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |

Junquera, J | A New Proposal for a United Pseudopotential Format | |

Kanai, Y | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |

Kanai, Y | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |

Karcz, J.S | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations | |

Kawazoe, Y | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |

Kim, J | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |

Kim, J | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |

Kim, J | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |

Klie, R.F | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |

Kozhushner, M.A | Bound States of Tunneling Electrons in Molecular Wires | |

Kruger, P | Dynamics of Excited Electronic States | |

Ku, W | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF0 | |

Kudin, K.N | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |

Kumar, V | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |

Langreth, D.C | Van der Waals Forces in Density Functional Theory | |

Lebuton, J-P | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |

Lechermann, F | Electronic Correlations in the Multi-Orbital System BaVS1 | |

Lee, Y-S | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |

Lenosky, T.J | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |

Lewis, S.P | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals | |

Li, X | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |

Lu, W | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |

Lundqvist, B.I | Van der Waals Forces in Density Functional Theory | |

Ma, Z | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |

Maitra, N.T | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |

Maitra, N.T | Nearly Degenerate Excitations in Density Functional Theory | |

Martin, R.M | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |

Martin, R.M | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |

Marzari, N | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |

Marzari, N | A First-Principles Study of Ionic Conductivity in Superionic Solids | |

Marzari, N | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices | |

Marzari, N | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |

Marzari, N | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |

Marzari, N | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |

Mattsson, A | Recent Developments of Subsystem Functionals | |

Mauri, F | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |

Mauri, F | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |

Nardelli, M.B | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |

Nardelli, M.B | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |

Nardelli, M.B | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |

Nardelli, M.B | Properties of Interfaces Between metals and High-K Dielectrics | |

Nieminen, R.M | Multigrid Methods for Electronic Structure Calculations | |

Nunez, M | Properties of Interfaces Between metals and High-K Dielectrics | |

Ogut, S | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |

Ogut, S | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |

Oleynik, I.I | Bound States of Tunneling Electrons in Molecular Wires | |

Pak, M.V | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |

Papaconstantopoulos, D.A | Harrison's Tight-Binding Theory Revisited | |

Park, K | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |

Pasquarello, A | Hyper-Raman Spectra of Vitreous Silica from First Principles | |

Pederson, M.R. | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |

Peles, A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |

Perdew, J.P | Energies of Organic Molecules and Atoms in Density Functional Theory | |

Pickett, W.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |

Plemmons, R | Optimization with Surrogates for Electronic-Structure Calculations | |

Pollmann, J | Dynamics of Excited Electronic States | |

Posvyanskii, V.S | Bound States of Tunneling Electrons in Molecular Wires | |

Prendergast, D | Optical Properties of Silicon Nanoparticles in the Presence of Water | |

Puska, M.J | Multigrid Methods for Electronic Structure Calculations | |

Refson, K | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |

Resta, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |

Richardson, S.L | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |

Rohling, M | Dynamics of Excited Electronic States | |

Rojas, M | Optimization with Surrogates for Electronic-Structure Calculations | |

Romero, N.A | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |

Rudin, S | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |

Ruzsinsky, A | Energies of Organic Molecules and Atoms in Density Functional Theory | |

Rydberg, H | Van der Waals Forces in Density Functional Theory | |

Santiso, E | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |

Scherlis, D | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices | |

Schlegel, H.B | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |

Schroder, E | Van der Waals Forces in Density Functional Theory | |

Selloni, A | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |

Selloni, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |

Selloni, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity | |

Shi, L | Harrison's Tight-Binding Theory Revisited | |

Sit, P.H.-L | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |

Spaldin, N.A | First-Principles Prediction of Magnetoelectric Switching in BiFeO3 | |

Sumanasekera, G | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |

Swalina, C | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |

Takeuchi, N | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |

Tang, P | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) | |

Tao, J | Energies of Organic Molecules and Atoms in Density Functional Theory | |

Tchernatinsky, A | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |

Thygesen, K.S | Partly Occupied Wannier Functions | |

Tilocca, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |

Tilocca, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity | |

Torsti, T | Multigrid Methods for Electronic Structure Calculations | |

Trinkle, D.R | The Lattice Green Function for Phonons: Decoupling Short and Long Range Contributions | |

Trinkle, D.R | ||

Trout, B.L | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |

Tulip, P.R | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |

Tully, J.C | ||

Umari, P | Hyper-Raman Spectra of Vitreous Silica from First Principles | |

Umrigar, C.J | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields | |

Umrigar, C.J | Diffusion Monte Carlo for High-Pressure Silicon Phases | |

Valone, S.M | Ensemble Density Functional Theory for Multiscale Dynamical Potentials | |

Verstraete, M | A New Proposal for a United Pseudopotential Format | |

Vogt, T | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF1 | |

Volja, D | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF3 | |

Wang, N.-P | Dynamics of Excited Electronic States | |

Wang, X | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |

Wang, X | Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon | |

Wasserman, A | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |

Wei, S-H | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends | |

Welch, E.N | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |

Whittingham, T | Correlation Energies in the High Density Limit | |

Wilkins, J.W | Diffusion Monte Carlo for High-Pressure Silicon Phases | |

Wilkins, J.W | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |

Wilkins, J.W | ||

Wilkins, J.W | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |

Wilkins, J.W | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |

Williamson, A.J | Optical Properties of Silicon Nanoparticles in the Presence of Water | |

Wood, B | A First-Principles Study of Ionic Conductivity in Superionic Solids | |

Woodward, C | ||

Wu, S.Y | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |

Yang, L | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |

Yang, L | Lattice Vibrations of Silicon Nanowire [110] | |

Yildirim, T | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys | |

Yildirim, T | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |

Zhang, Q | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals | |

Zhang, L | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |

Zhang, F | Nearly Degenerate Excitations in Density Functional Theory | |

Zhang, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |

Zhao, Q | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |

Zhao, X | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties | |

Zhao, X.Y | Lattice Vibrations of Silicon Nanowire [110] | |

Zunger, A | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |

## 2000 | ||

Alfonso, Dominic R. | Structure of MgO and CaO(100) Surfaces and their Interaction with Representative Metal Adsorbates | |

Bocquet, Marie-Laure | Resoulution of the Surface Structure of an Oxide Film on AG(111) from the Interplay between Measured and Calculated STM Images | |

Cancio, Antonio | A Localized Orbital Approach to the Correlation | |

Colletti, Leonardo | "Testing Hund's rule in quantum dots through Diffusion Monte Carlo calculations | |

Csanyi, Gabor | Recent Advances in Tensor-Product Representation of Correlation in the Electron Gas | |

Dunning, Rodney | PAW Study of the F-center in LiF | |

Engeness, Torkel D. | High Performance, High precision Multiresolution Calculation of Core-Level Shifts | |

Fattebert, Jean-Juc | Dft Localized Grid-Based Orbitals on Parallel Supercomputers | |

Fontaine, Michèle | Phase Behavior of Polymer-Supercritical Fluid Mixtures | |

Grinberg, Ilya | Accurate Construction of Transition Metal Pseudopotentials | |

Hennig, Richard | Application of Density-Matrix Correlation Functional to Transition Metal Impurities | |

Holzwarth, Natalie (Wake Forest University) | A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations -- Pwpaw and Atompaw | |

Kim, Yong-Hoon | Exact-Exchange-Base Hybrid-Method Investigations of Small Molecules | |

Kim, Yong-Hoon | Urbana-OORI: A New Paradigm for the Electronic-Structure Code Development | |

Lippert, Ross A. | Software Engineering in Scientific Computation | |

Lu, Wenchang | Ab Initio Calculation of Reflectance Anisotropy Spectroscopy of SiC(001) (3 x 2) Surface | |

Maragakis, Paul | ACRES: and Efficient Method for First-Principles Electronic Structure Calculations of Complex System | |

Marzari, Nicola | Surface Chemistry from Frst-Principles: Dissociative Chemisorption of Cl2on Al(111) | |

Meunier, Vincent | Electronic Structure of Polychiral Carbon Nanotubes | |

Meyer, Mernd | Design of Novel Ferroelectric Materials via Compositional Inversion Symmetry Breaking | |

Perpète, Eric | Large Vibrational Contributions to the Nonlinear Optical Properties of an Isolated Buckminsterfullerene Molecule | |

Puzder, Aaron | Monte Carlo Study of the Exchange-Correlation Energy Density in Atomic Silicon | |

Remediakis, Ioannis | Ab Initio Structure and Electronic Proprties of Si(100) Using ACRES | |

Richie, David | Self-Adaptive Wavelet-Based Electronic Structure Calculations | |

Rogers, Christopher L. | Geometric Formulation of Quantum Stress Fields | |

Sanchez-Portal, Daniel | Ab Initio Calculations of the Electronic Structure of Ca14MnBi11and Ba14MnBi11 | |

Shirley, Eric | A Model Dielectric Function with Improve Local-Field Effects | |

Soininen, Aleksi | Core Hole - Electron Interaction In Inelastic X-Ray Scattering | |

Souza, Ivo | Maximally-localized Wannier Functions in Compressed Molecular Hydrogen | |

Tackett, Alan | Calculation of Selected Eigenvalues using a Jacobi-Davidson Solver | |

Trinkle, Dallas | Modeling the hcp to omega Phase Transition in Titanium | |

Walter, Eric J | Investigation of Methyl Radicals on the Rh (111) Surface | |

Wilkens, Tim | A Quantum Monte Carlo Study of the One-Dimensional Ionic Hubbard Model | |

Yourdshahyan, Yashar | Structural Studay of Alkane Thiols Self-Assembled on Au(111) Surface | |

Zhang, G. P | Ab Initio Results for the Valence-Hole Effects in RIXS from cBN | |

Zhao, Xinyuan | Tight-Binding Study of Compressed Solid Hydrogen | |

## 1998 | ||

Antropov, Vladimir (Ames Laboratory) | Molecular Magnetism: Noncollinear Orderings and Spin Dynamics | |

Bellaiche and Padilla and Vanderbilt, Laurent and Jorge and David H (Rutgers University) | First-Principles Theory of Ferroelectric Perovskites | |

Bowler, David (Keele University) | Recent Developments in Order N Density Functional Calculations | |

Burke, Kieron (Rutgers University-Camden) | Some Recent Developments in Density Functional Theory | |

Cancio, Antonio (Georgia Institute of Technology) | Study of the System Averaged Coulomb Hole in Second Row Atoms | |

Chen, Melvin (Harvard University) | Density Functional Studies of the Chemistry and Electronic Structure of the Molybdenum Trioxide (010) Surface | |

Cheng, Hai-Ping (University of Florida) | Microsolvation and Proton Transfer in Water Clusters | |

Cociorva, Daniel (Ohio State University) | Quasiparticle Calculation of Band Offsets of AlN-GaN | |

Cockayne, Eric (Yale University) | Toward First-Principles Models for Ferroelectricity and Piezoelectricity in Solid Solutions | |

Csanyi, Gabor (Massachusetts Institute of Technology) | Separability Approximations for Correlation in the Electron Gas | |

Daniels, Andrew (Rice University) | A Performance Comparison of Pseudodiagonalization> Conjugate Gradient Density Matrix Search> and Chebyshev Approximation Methods as Replacements for Diagonalization in Semiempirical Calculations with Thousands of Atoms | |

Deisz, John (Black Hills State University) | Single-Particle Excitations in a Two-Dimensional Superconductor | |

Dunning, Rodney (Wake Forest University) | Structure of the f-center in CaF2 | |

Ernzerhof, Matthias (Rice University) | Generalized Gradient Approximation to the Angle- and System-Averaged Exchange Hole | |

Fattebert, Jean-Luc (North Carolina State University) | Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids | |

Filippetti, Alessio (University of California at Davis) | Orbital Ordering at the Neél Transition on CrN | |

Fu, Liang (Catholic University of America) | Hartree-Fock Studies of Surface Properties of Barium Titanate | |

Garcia-Zacarias, Angelica (University of South Carolina) | Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich: A Molecular Scale Electronic Controller | |

Ghosez, Philippe (Yale University) | The Concept of Dynamical Charge in Molecules, Clusters, and Periodic Solids | |

Haynes, Peter (University of Cambridge) | Corrected Penalty Functional Method for O(N) Total Energy Calculations | |

Holzwarth, Natalie (Wake Forest University) | Analysis of Projector Functions Constructed for the PAW (Projector Augmented Wave) Method of Electronic Structure Calculations | |

Ireta, Joel (Universidad Aut6noma Metropolitana-Iztapalapa) | Ab Initio Study of the Adsorption of Iodine on Pt (111) Surface | |

Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | Locality of the Density Matrix in Metals> Semiconductors> and Insulators | |

Kim, Kwiseon (Case Western Reserve University) | Electronic Structure of Group-III Nitride Alloys | |

Kim, Yong-Hoon (University of Illinois at Urbana-Champaign) | Applications of Higher-Order Finite-Difference Pseudopotential Method to the Study of Neutral and Charged Water Clusters | |

Kudin, Konstantin (Rice University) | A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems | |

Kulkarni, Rahul (Ohio State University) | Ad-dimer and Ad-pair Configurations of Si Adatoms on Si(001) | |

Licona, Roxana (Universidad Autdnoma Metropolitana-Iztapalapa) | Adsorption of H2SO4 on TiO2 (110)-(2x1) Surface | |

Lin, Xi (University of Pennsylvania) | Quantum Monte Carlo for Small Molecules | |

Liu, Amy (Georgetown University) | How Accurately Do We Really Know Electron Phonon Coupling Parameters? Indium as a Test Case | |

Marzari, Nicola (Rutgers University) | Adatom Diffusion on Al(100): Direct Exchange, Long Exchange, and Local Melting | |

Miyazawa, Hiromu (Hiroshima University) | FLAPW Calculation of Magneto-Optical Kerr Effect | |

Molina, Luis M (Universidad de Valladolid) | Building Alkali-Lead Intermetallic Compounds from Clusters: Ab Znitio Modelling of the Transition from Molecules to Solids | |

Pask, John (University of California at Davis) | Local Real-Space Polynomial Basis for Electronic Structure Calculations: A Finite Element Approach | |

Petersilka, Martin (Universität Würzburg) | Time-Dependent Density Functional Theory Within and Beyond Linear Response | |

Pykhtin and Lewis, Michael V. and Steven P (University of Pennsylvania) | Collective Motion and Structural Order in Adsorbate Vibrational Dynamics | |

Rabe, Karin (Yale University) | First-Principles Effective Hamiltonians for Ferroelectricity and Piezoelectricity | |

Rabii, Sohrab University of Pennsylvania (Momentum Density in KxC60) | ||

Richardson, Steven L (Howard University) | First-Principles Tight-Binding Calculation of the Structural and Electronic Properties of Zinc | |

Sadd, Michael (Cornell University) | A Weighted Density Approximation for Chemistry | |

Schultz, Peter (Sandia National Laboratory) | MPQuest: Massively Parallel Gaussian-Based DFT Code for Large Systems | |

Seidl, Michael (Tulane University) | Strictly Correlated Electrons and the Correlation Energy in Real Systems | |

Shah, Vaishali (Arnes Laboratory) | Ab initio Density Based Molecular Dynamics Study of Small Clusters | |

Shirley, Eric (National Institute of Standards and Technology) | Optimal Basis Sets for Brillouin-Zone Sampling | |

Shumway, John (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Study of an Electron-Hole Plasma | |

Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization Effects and Strong Infra- Red Absorption in Compressed Molecular Hydrogen | |

Tackett, Alan (Wake Forest University) | Real Space Implementation of the Projector Augmented Wave Method | |

Trinkle, Dallas (Ohio State University) | Interstitials in the Si (113) Surface | |

Walter, Eric (University of Pennsylvania) | Thermodynamic and Kinetic Effects in the Saturation Limit of Oxygen on Rhodium (111) | |

Wang, Wei (Ohio State University) | Hyperdynamics Calculation on the Si (100) Surface | |

Wang, Yang (Pittsburgh Supercomputer Center) | Numerical Approach to Multiple Scattering Theory | |

Wei and Mele, Chengyu and Eugene J (University of Pennsylvania) | Field-Induced Force and Stress at Copper Surfaces | |

Wilkens, Tim (University of Illinois at Urbana-Champaign) | Using QMC to Measure the Polarization of Extended Many Body Insulating Systems | |

Zhu, Wei-Jing (Cornell University) | Effective Interatomic Potential in Boron Bonding | |

Zonnan, Barry (Columbia University) | Approaching the Electronic States of Large Semiconductor Quantum Dots | |

## 1997 | ||

Allan, Douglas (Corning Incorporated) | Compaction of glass by 193nm laser exposure | |

Bauer, Rudi (Georgetown University) | Ab initio Lattice Dynamics of Metallic Elements within and beyond the Harmonic and Adiabatic Approximation | |

Bennetto, John (Rugtgers University) | A period-doubled structure for the $90^(circ)$ partial dislocation in silicon | |

Boustani, l hsan (Universitaet Wuppertal) | New Structure Formations of Boron Compounds | |

Burke, Kieron (Rutgers-Camden) | An exchange-correlation energy density for testing density functionals | |

Cancio, Antonio (University of California, Davis) | Quantum Monte Carlo Study of the Correlation Hole in Second-row Atoms | |

Cockayne, Eric (Yale University) | ||

Filippi, Claudia (UIUC) | ||

Galvan, Marcelo (universidad autonoma metropolitana-iztapalapa) | Ab-initio Electronic Structure of a 37 aminoacids polypeptide | |

Hill, Nicola (Yale University) | ||

HONG, SUKLYUN (Georgia Institute of Technology) | Effect of hydrogen on silicon surfaces | |

Kais, Sabre (Purdue University) | Finite Size Basis Set Scaling Ansatz for Atoms | |

Kim, Yong-Hoon (University of Illinois) | ||

Koch, Erik (University of Illinois) | ||

Liu, Amy (Georgetown University) | Quasi-Harmonic Calculations of Thermodynamic Properties of Metals | |

Magro, William (Cornell University) | Path Integral Ground States | |

Marzari, Nicola (Rutgers University) | Maximally-localized generalized Wannier functions for composite enerqy bands | |

Militzer, Burkhard (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Simulations of Hydrogen | |

Padilla, Jorge (Rutgers Univ) | Ab-lnitio study of BaTi03 and SrTi03 surfaces | |

Quandt, Alexander (University of Tuebingen) | ||

Rasamny, Marwan (University of Connecticut) | Interatomic Potentials via The Effective Action Formalism | |

Ray, John (Clemson University) | ||

Rydberg, Henrik (Materials and Surface Physics) | Monte Carlo Fermion Problem | |

Satpathy, Sashi (University of Missouri) | ||

Sevilla, Elena (University of Connecticut) | Total Energies of Zirconia | |

Shumway, John (University of Illinois at Urbana-Champaign) | Quantum Monte Carlo Calculations on Quantum Dots | |

Stephan, Uwe (Ohio University) | ||

Stiles, Mark (National Institute of Standards and Technology) | Conjugate Gradient Energy Minimization for Metallic Systems | |

Vanderbilt, David (Rutgers University) | Nonlocality of Exchange-Correlation Fields | |

Wei, Chengyu (University of Pennsylvania) | Structural and Vibrational Properties of the Copper (211) Stepped Surface |