Schedule
| SUNDAY, MAY 19, 2019 | |
| 12 PM | Hendrick Housing check-in. (If arriving after midnight, please call the Front Desk Night Staff. The telephone number will be posted on the front door.) |
| 6:00 PM | 1) Welcome Reception for registered attendees and 2) Workshop check-in. Location: Hendrick House. First floor Lounge. |
| MONDAY, MAY 20, 2019
Location of talks: National Center for Supercomputing Applications, Auditorium. Please note that all talks will be 30 minutes talk with 10 minutes for discussion, unless otherwise indicated. |
|
| 8:45 AM | Workshop check-in at National Center for Supercomputing Applications, Lobby. |
| 9:00 AM | André Schleife, Illinois, Welcome to ES19. |
| 9:10 AM | Peter Abbamonte, Department of Physics, University of Illinois, "Concerning issues about the plasmon lifetime in some correlated metals" |
| 9:50 AM | Karin M. Rabe, Department of Physics and Astronomy, Rutgers, The State University of New Jersey, "Competing phases and functional properties from first principles " |
| 10:30 AM | Break |
| 11:00 AM | Noa Marom, Department of Materials Science and Engineering, Carnegie Mellon University |
| 11:40 AM | Bartomeu Monserrat Sanchez, Cavendish Laboratory, University of Cambridge, "The effects of temperature on topological materials" Abstract |
| 12:20 PM | Lunch break (Electronic Structure Steering Committee, Room 2000 NCSA) |
| 1:50 PM | Carlo Pierleoni, Department of Physical and Chemical Sciences, University of L'Aquila, "Liquid-liquid phase transition in high pressure hydrogen by Quantum Monte Carlo methods" Abstract |
| 2:30 PM | Luke Shulenburger, Research Scientist, Sandia National Laboratories, "Progress from the Methods Development Effort of the Center for the Predictive Simulation of Functional Materials" Abstract |
| 3:10 PM | Break |
| 3:40 PM | Elif Ertekin, Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, "First-principles modeling of defects and disorder in materials: some developments and some challenges" |
| 4:20 PM | Linfeng Zhang, Program in Applied and Computational Mathematics, Princeton University, "Boosting Ab-initio Molecular Dynamics with Deep Learning"Abstract |
| 5:00 PM | Richard M. Martin, Department of Physics, Emeritus, University of Illinois; Dept of Applied Physics, Stanford University, "ASESMA - The second decade 2020-2030 - New possibilities and opportunities" Abstract Talks Slides |
| 5:40 PM | Jerry Bernholc, Emil Briggs and Wenchang Lu, North Carolina State University. Tutorial on Real Space Multigrid (RMG) version 3.2. Tutorial group will meet in NCSA Atrium after the talks, and walk together to 276 Loomis Lab. Tutorial is free of charge, dinner will be provided. Please review the tutorial details to set up your laptop. |
| TUESDAY, MAY 21, 2019 | |
| 8:45 AM | Workshop check-in at National Center for Supercomputing Applications, Lobby. |
| 9:00 AM | Giulia Galli, Department of Chemistry, The University of Chicago, "Coupling first principles molecular dynamics and many body perturbation theory calculations"Abstract |
| 9:40 AM | Sokrates T. Pantelides, Department of Electrical Engineering, Vanderbilt University "Formation energies of charged defects – resolution of long-standing difficulties" Abstract |
| 10:20 AM | Break |
| 10:50 AM | Lucas K. Wagner, Department of Physics, University of Illinois, "Benchmarking high accuracy methods on realistic systems" Abstract Talk Slides |
| 11:30 AM | Federico Grasselli, Scuola Internazionale Superiore di Studi Avanzati, "Topological quantization and gauge-invariance of charge transport in liquid insulators" Abstract |
| 12:15 PM | Poster Sessions & Lunch Meet the Editor" session concurrently with posters. Yan Li, Associate Editor, American Physical Society. No sign-up necessary. |
| 3:10 PM | Aurora Pribram-Jones, Chemistry and Chemical Biology, University of California, Merced, "New Approaches to Temperature-Dependent Density Functional Approximations"Abstract |
| 3:50 PM | Joshua Kas, Department of Physics, University of Washington, "Finite temperature cumulant Green's function approach for exchange, correlation, and thermodynamic properties of electronic systems" Abstract |
| 4:30 PM | Garnet K. Chan, Division of Chemistry and Chemical Engineering, Caltech |
| 6:30 PM | Banquet Dinner for registered attendees; Location: University of Illinois Alice Campbell Alumni Center, 601 S. Lincoln Avenue, Urbana, IL 61801 |
| WEDNESDAY, MAY 22, 2019 | |
| 8:45 AM | Workshop check-in at National Center for Supercomputing Applications, Lobby. |
| 9:00 AM | William Gropp, Director and Chief Scientist, National Center for Supercomputing Applications, "Challenges in Programming The Next Generation of HPC Systems" Abstract |
| 9:40 AM | Vidya Madhavan, Department of Physics, University of Illinois, "Interaction effects and band structure information from quasiparticle interference and Landau level spectroscopy" |
| 10:20 AM | Break |
| 10:50 AM | Ye Luo, Computational Science Division and Argonne Leadership Computing facility, Argonne National Laboratory, "Getting ready to model material properties at exascale with QMCPACK" Abstract |
| 11:30 AM | Yuki Sakai, Institute for Computational Engineering and Sciences, University of Texas, "Superconductivity and magnetism in amorphous carbon" Abstract |
Poster titles
| Workshop presenter's last name | Poster title | Author Text & Abstracts |
| Adhikari | Structure and properties of inter-granular glassy film in β-Si3N4 | Puja Adhikari, Layla Shafei,
Saro San, Paul Rulis, and Wai-Yim Ching. Affiliation: Department of Physics
and Astronomy, University of Missouri – Kansas City, Kansas City, MO 64110 Adhikari-IGF.docx |
| Afroosheh | Computational approach to glucose detection with SERS | 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
Photosciences, Bowling Green State University, Bowling Green, Ohio 43402,
United States 2. Department of Medical Engineering, California Institute of
Technology, Pasadena, California 91125, United States 3. Department of
Mechanical & Automotive Engineering, Kongju National University, Cheonan
31080, Republic of Korea 4. Department of Electrical Engineering, California
Institute of Technology, Pasadena, California 91125, United States 5. Device
Lab, Device & System Research Center, Samsung Advanced Institute of
Technology (SAIT), Suwon 16678, Republic of Korea Afroosheh_Computational_glucose.pdf |
| Ahmed | Dynamics of a trapped particle in a time-dependent potential well | Aarouj Ahmed, Irene Marzoli,
University of Camerino, Italy Ahmed_Abstract.pdf |
| Bonini | Computing Spontaneous Polarization Without Sampling a Switching Path | John Bonini, David Vanderbilt,
and Karin M. Rabe Department of Physics and Astronomy, Rutgers University,
Piscataway, NJ 08854-8019 Bonini_polarization_ES19.pdf |
| Busemeyer | A prediction for the singlet-triplet gap of the spinel, MgTi2O4 | Brian Busemeyer, Gregory J.
MacDougall, and Lucas K. Wagner, Dept. of Physics, University of Illinois at
Urbana-Champaign Busemeyer_prediction.txt |
| Cancio | Self interaction in spin-decomposed correlation holes -- revisiting the Perdew-Zunger self-interaction correction. | Antonio C. Cancio, Ball State
University Cancio_es19.txt |
| Carvalho Gomes | Dopability of complex diamond-like semiconductors: new candidates for thermoelectric applications. | 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
Materials Research Laboratory, University of Illinois at Urbana-Champaign,
Urbana, IL, USA CarvalhoGomes_DopabilityofComplexDiamond-likeSemiconductors.pdf |
| Chang | Effective spin-orbit models using correlated many-body wave functions | Yueqing Chang, Lucas K. Wagner,
University of Illinois at Urbana-Champaign Chang_SOC.txt |
| Chen | Electronic density and other physical properties in solids by plane-wave auxiliary-field quantum Monte Carlo | 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 Physics, Flatiron Institute; and Department of Physics, College of
William & Mary) Chen+Siyuan_PWAFQMC_ES2019posterabstract.pdf |
| Cohen | Molecular Dynamics and Many-body Perturbation Theory Analysis of Defects in Monolayer Germanium Monochalcogenides | Arielle Cohen (Boston
University), Kirk Lewis (Boston University), Mohammad Alaghemandi (Amherst
College), Sahar Sharifzadeh (Boston University) Cohen_ACSPoster.docx |
| Dumi | Towards an accurate potential energy surface of HCO2-•(H2O) | Amanda Dumi, Kenneth D. Jordan;
University of Pittsburgh |
| Gutierrez Cortes | Translationally transformed coupled-cluster theory in a local basis for periodic systems | Boris Daniel Gutierrez Cortes,
Anthony Dutoi. University of the Pacific GutierrezCortes_Translationally_transformed_coupled_cluster.docx |
| Hart | Generalized Regular k-point Grid Generation On The Fly | Gus L. W. Hart, Wiley S. Morgan,
John E. Christensen, Parker K. Hamilton, Jeremy J. Jorgensen, Branton J.
Campbell, Rodney W. Forcade abstract.txt |
| Hasan | Electronic structure, optical and mechanical properties of 21 chalcogenide crystals | Sahib A. Hasan, Department of
Physics and Astronomy/University of Missouri-Kansas City Sahib_Abstract.docx |
| Haydock | Independent operators for interacting electrons | Roger Haydock, Department of
Physics and Materials Science Institute, University of Oregon Haydock_Independent_operators.doc |
| Howard | Monte-Carlo algorithm for calculation of configurational energy density of states, application to lithium ion conductor LLTO | Jason Howard, Materials Science
Department Argonne National Lab Abstract_ESC_draft.docx |
| Hudson | A High-Throughput Approach to DFT+U | Blake Hudson (UIowa) Joseph
Bennett (UIowa) Dongyue Liang (Boston University) Qiang Cui (Boston
University) Sara Mason (UIowa) ES2019_Abstract.docx |
| Jones | Designed Metal Release From Complex Metal Oxides | 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 Jones-ES19-DTJ-Abstract.pdf |
| Jorgensen | Accurate DFT calculations of metals with 10x fewer k-points | Jeremy Jorgensen, BYU; Tom
Sederberg, BYU, Nate Foulk, BYU, Natalie Coy, BYU, Nic Ducharme, BYU, Gus
Hart, BYU Jorgensen_kpoints.txt |
| Kaiser | Revealing the field-counteracting term in the exact Kohn-Sham correlation potential | Alexander Kaiser and Stephan
Kümmel Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth,
Germany Kaiser_exact_DFT.txt |
| Kang | First-principles study of magnon dispersion and magneto-optical Kerr effect of antiferromagnetic L10-type MnPt | Kisung Kang1, David G.
Cahill1,2, and André 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-Champaign, Urbana, Illinois 61801, USA Kang_MnPt-abstract.docx |
| Kim | Quantum anomalous Hall effect at the interface between magnetic and topological crystalline insulators | Jinwoong Kim and David
Vanderbilt, Rutgers University Kim_abstract_ES2019.docx |
| Kim | A density-functional theory study on Al/AlOx/Al tunneling junction | Chang-Eun Kim, Keith G. Ray, and
Vincenzo Lordi, Lawrence Livermore National Laboratory AIP_manuscript_v2 abstract - for ES2019 workshop.pdf |
| Kononov | Excited State Dynamics in Ion-Irradiated Graphene | Alina Kononov and Andre
Schleife, University of Illinois at Urbana-Champaign Kononov_graphene.txt |
| Kotiuga | Electronic states in electron-doped rare-earth nickelates from first principles | Michele Kotiuga & Karin M.
Rabe, Department of Physics and Astronomy, Rutgers University Kotiuga_ES_2019.docx |
| Lee | Electronic Structures of Endohedral C20 and C20H20 Cages and its Ions with H2 and H3 species | Jangwon Lee, Seol Lee, Insu Jo,
Sungki Jhon, and Kee Hag Lee, Department of BioNano Chemistry, Wonkwang
University APS2019abstract_supercomputerCalc.docx |
| Lee | Relationship among the Curie-Weiss temperature, the anisotropic electrical conductivities, and spin exchange constants valid for a magnetic system of nonequivalent magnetic ions | Kee Hag Lee, Hyungsoo Hwang
(Wonkwang University); Hyun-Joo Koo (KyungHee University); Changhoon Lee,
Myung-Hwan Whangbo (North Carolina State University) Lee_RelationshipCurie.docx |
| Lee | Inelastic electron scattering: Time-dependent exact and density functional approaches | Yeonghun Lee, Massimo V.
Fischetti, and Kyeongjae Cho, MSE, UT Dallas Lee_Inelastic electron scattering Time-dependent exact and density functional approaches_rev.pdf |
| Lee | Real-time TDDFT study of electronic excitation in particle irradiated semiconductors | Cheng-Wei Lee, André Schleife,
University of illinois, Urbana-Champaign LEE_ES_workshop_abstract.docx |
| Li | Computational and experimental reinvestigation of the structural and electrolyte properties of Na4P2S6 and Li4P2S6 | Yan Li and N. A. W. Holzwarth,
Department of Physics, Wake Forest University, Winston-Salem, NC, 27109, USA Li_Computational and experimental reinvestigation of .docx |
| Ma | A finite-field approach for GW and Bethe-Salpeter Equation calculations | 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) Ma_GWBSE.txt |
| Mandal | Head-to-head comparison of spectral properties of binary transition-metal oxides using DFT and beyond-DFT methods | Subhasish Mandal, Kristjan
Haule, Karin M. Rabe, and David Vanderbilt; Department of Physics and
Astronomy, Rutgers University, Piscataway, USA SM_TMO.pdf |
| Munoz | Benchmarking computed and experimental neutron form factors for MnO and NiO | Alexander Reed Muñoz, Lazar
Kish, Gregory J. MacDougall and Lucas K. Wagner
Department of Physics,
College of Engineering, University of Illinois at Urbana-Champaign Munoz_neutrons.pdf |
| Ramkumar | Effect of cation ordering and pressure on n=2 Ruddlesden-Popper oxides from first principles | Sriram P Ramkumar and Elizabeth
A Nowadnick, Department of Physics, New Jersey Institute of Technology,
University Heights, Newark, New Jersey 07102 (USA) Ramkumar_abstract.pdf |
| Rodrigues | Charge-spin susceptibility as a useful probe of electronic correlations in quantum materials | Joao N. B. Rodrigues and L. K.
Wagner, Department of Physics, University of Illinois at Urbana-Champaign Rodrigues_abstract.txt |
| Sacksteder | Susceptibility-Based Density Mixing for the CASTEP Plane-Wave DFT code | Vincent Sacksteder (Wittenberg
University) Abstract_template_VINCENT_SACKSTEDER.docx |
| San | Computational Study Of High Entropy Alloys For Biomedical Applications | Saro San and Wai-Yim Ching,
Department of Physics and Astronomy/Univeristy of Missouri-Kansas City HEA-2019-Workshop.docx |
| Schurkus | Electronic Structure of Molecular Magnets | Henry F. Schurkus, Garnet K.-L.
Chan (Caltech) Schurkus_MolecularMagnets.pdf |
| Shaffer | An average-atom model for electron-electron correlations in dense plasmas | Nathaniel R Shaffer and Charles
E Starrett, Los Alamos National Laboratory Shaffer-abstract.pdf |
| Shapera | Database-Driven Materials-Selection Framework for Semiconductor Heterojunction Design | 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. Shapera,heterostructures.docx |
| Singh | Pairwise creation/annihilation of Weyl nodes by tunable structural phase transition in MoTe2 | Sobhit Singh, Jinwoong Kim,
Karin Rabe, and David Vanderbilt; Department of Physics and Astronomy,
Rutgers University, Piscataway, NJ-08854, USA Singh_Sobhit_Pairwise_creation_annihilation_of_Weyl_nodes_by_tunable_structural_phase_transition_in_MoTe2_abstract_for_ES2019.pdf |
| Solomonik | A Python/C++ Sparse/Dense Parallel Tensor Library for Quantum Chemistry | Edgar Solomonik, University of
Illinois at Urbana-Champaign Solomonik_Cyclops_WES2019.txt |
| Srinivasan | High Throughput Topological Classification of Graphene Nanoribbons using Machine learning | Srilok Srinivasan, Mathew
Cherukara, Subramanian Sankaranarayanan, Pierre Darancet; Center for
Nanoscale Materials, Argonne National Laboratory, IL Srinivasan_TopologicalClassification.pdf |
| Starrett | Using the Green''s Function Multiple Scattering Method to Model Warm and Hot Dense Matter | Charles Starrett, Los Alamos
National Laboratory starrett_abstract.pdf |
| Stoneburner | Affordable and Accurate Transition Metal Spin State Energetics via MC-PDFT Using tPBE with High Local Exchange | 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. Stoneburner_TM_Spin_Energetics_High.pdf |
| Teh | The Simplest Possible Approach for Simulating S0-S1 Conical Intersections with DFT/TDDFT — Adding One Doubly Excited Configuration | Hung-Hsuan Teh and Joseph
Subotnik (University of Pennsylvania) Teh_The_Simplest_Possible_Approach_for_Simulating_S0_S1_Conical_Intersections_with_DFT_TDDFT_Adding_One_Doubly_Excited_Configuration.pdf |
| Tom | Genarris 2.0 : Random Molecular Crystal Structure Generator | 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] Tom_Genarris2.0 |
| Upadhyay | Quantum Monte Carlo study of nonvalence correlation-bound anions | Shiv Upadhyay and Kenneth D.
Jordan, Department of Chemistry, University of Pittsburgh upadhyay_abstract.txt |
| Vaughn | Density Functional Theory with Treecode Accelerated Integral Equations | Nathan Vaughn, Robert Krasny,
Vikram Gavini, University of Michigan Vaughn_Density_Functional_Theory_with_Treecode_Accelerated_Integral_Equations.pdf |
| Vlcek | Stochastic many-body perturbation theory for electronic excitations | Vojtech Vlcek Vlcek_abstract.txt |
| Walber | Layer-dependence of two-dimensional materials (MoS2 and InSe) for gas adsorption | Aaron Walber, Hansika
Sirikumara, Thushari Jayasekera Walber_Layer-Dependent_2DM |
| wang | Ab initio Informed Theory of Axis-dependent Conduction Polarity in Goniopolar Materials | Yaxian Wang, Bin He, Maxx Q.
Arguilla, Nicholas D. Cultrara, Michael R. Scudder, Joshua E. Goldberger,
Joseph P. Heremans, Wolfgang Windl; Author affiliations: 1. Department of
Mechanical and Aerospace Engineering, The Ohio State University, Columbus, OH,
USA o Bin He o & Joseph P. Heremans 2. Department of Materials Science
and Engineering, The Ohio State University, Columbus, OH, USA o Yaxian Wang o
, Wolfgang Windl o & Joseph P. Heremans 3. Department of Chemistry and
Biochemistry, The Ohio State University, Columbus, OH, USA o Maxx Q. Arguilla
o , Nicholas D. Cultrara o , Michael R. Scudder o & Joshua E. Goldberger
4. Department of Physics, The Ohio State University, Columbus, OH, USA o
Wolfgang Windl o & Joseph P. Heremans Wang_Goinopolar_osu.docx |
| Wang | Data-Driven Approaches to Evaluating Thermal Conductivity via Molecular Dynamics Simulations: A Study of Crystalline Si and NaCl | 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 Wang_Data-Driven_Approaches.docx |
| Wang | Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission | Xingyu Liu, Department of
Materials Science and Engineering, Carnegie Mellon University wang_Phenylated Acene_Derivatives_as_Candidates_for_Intermolecular_Singlet_Fission.pdf |
| Welch | First Principle Polaron Modeling in Hybrid Perovskites Using the GGA+U Method | 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 Welch_polarons.docx |
| Wheeler | Fitting effective models using QMC parameter derivatives | William A Wheeler, Shivesh
Pathak, and Lucas K Wagner, University of Illinois at Urbana-Champaign Wheeler_fitting_effective_models.txt |
| Williams | Real-Time TDDFT Selective Range Spectroscopy with Applications | Ivan Williams, Eric Polizzi
Department of Electrical and Computer Engineering, University of
Massachusetts, Amherst Williams_FilteredSpectroscopy.pdf |
| Yang | Quantum Monte Carlo Simulation of Solid Hydrogen | Yubo Yang and David Ceperley,
Department of Physics, University of Illinois Urbana-Champaign mcc2019-yyang173-abstract.txt |
| Yao | TDDFT Modeling of Electron-Enhanced Atomic Layer Deposition | 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
3Istituto di Scienze e Tecnologie Molecolari-CNR, PST di via Fantoli 16/15,
Milan and via C. Golgi 19, 20133 Milano, Italy Yao_TDDFT Modeling of Electron-Enhanced Atomic Layer Deposition.pdf |
| Yu | Anomalous Pressure Dependence of the Electronic Properties of Molecular Crystals Explained by Changes in Intermolecular Electronic Coupling | 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) Yu_Anomalous_pressure_dependence_of_electronic_properties.pdf |
| Zhan | Understanding the Electrochemical Interface from First-Principles DFT with Implicit Solvation Model | Cheng Zhan, Quantum Simulation
Group, Lawrence Livermore National Laboratory Zhan_Electrochemical_Interface.docx |
| Zhang | A Machine Learning Model for Alloy Design | Zhaohan Zhang, Mu Li, Katharine
Flores, Rohan Mishra Zhang_A_machine_learning_model_for_alloy_design.docx |
| Zhang | Dynamical electronic screening in the Bethe-Salpeter Approach | Xiao Zhang and Andre Schleife,
University of Illinois, Champaign-Urbana Zhang_DynamicBSE.txt |
| Zhou | Electronic Structure of Transition-Metal Phthalocyanines from Optimally Tuned Range-Separated Hybrid Functional | Qunfei Zhou (Northwestern
University); Zhenfei Liu (Wayne State University); Pierre Darancet (Argonne
National Laboratories) Zhou_Electronic Structure of MPc.pdf |
| Zhuang | From pentagonal geometries to two-dimensional materials | Houlong Zhuang, Lei Liu, and
Immanuella Kankam Zhuang_pent_2d.pdf |
| Zhuravlev | First-principles study of structural and electronic properties of amorphous In2O3:Li,Na | Ivan Zhuravlev, Julia Medvedeva;
Department of Physics, Missouri University of Science and Technology Zhuravlev_abstract.docx |
Last updated on Wednesday, 11-Sep-2019 13:06:14 CDT