Workshop Program

2019 Workshop on Recent Developments in Electronic Structure

Electronic Structure Workshops Home 2019 Electronic Structure Workshop Housing information Workshop Program


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
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
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
Ahmed Dynamics of a trapped particle in a time-dependent potential well Aarouj Ahmed, Irene Marzoli, University of Camerino, Italy
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
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
Cancio Self interaction in spin-decomposed correlation holes -- revisiting the Perdew-Zunger self-interaction correction. Antonio C. Cancio, Ball State University
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
Chang Effective spin-orbit models using correlated many-body wave functions Yueqing Chang, Lucas K. Wagner, University of Illinois at Urbana-Champaign
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)
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)
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
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
Hasan Electronic structure, optical and mechanical properties of 21 chalcogenide crystals Sahib A. Hasan, Department of Physics and Astronomy/University of Missouri-Kansas City
Haydock Independent operators for interacting electrons Roger Haydock, Department of Physics and Materials Science Institute, University of Oregon
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
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)
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
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
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
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

Kim Quantum anomalous Hall effect at the interface between magnetic and topological crystalline insulators Jinwoong Kim and David Vanderbilt, Rutgers University
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
Kotiuga Electronic states in electron-doped rare-earth nickelates from first principles Michele Kotiuga & Karin M. Rabe, Department of Physics and Astronomy, Rutgers University
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
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 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
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)
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
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
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)
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
Sacksteder Susceptibility-Based Density Mixing for the CASTEP Plane-Wave DFT code Vincent Sacksteder (Wittenberg University)
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
Schurkus Electronic Structure of Molecular Magnets Henry F. Schurkus, Garnet K.-L. Chan (Caltech)
Shaffer An average-atom model for electron-electron correlations in dense plasmas Nathaniel R Shaffer and Charles E Starrett, Los Alamos National Laboratory
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.
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
Solomonik A Python/C++ Sparse/Dense Parallel Tensor Library for Quantum Chemistry Edgar Solomonik, University of Illinois at Urbana-Champaign
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
Starrett Using the Green''s Function Multiple Scattering Method to Model Warm and Hot Dense Matter Charles Starrett, Los Alamos National Laboratory
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.
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)
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]
Upadhyay Quantum Monte Carlo study of nonvalence correlation-bound anions Shiv Upadhyay and Kenneth D. Jordan, Department of Chemistry, University of Pittsburgh
Vaughn Density Functional Theory with Treecode Accelerated Integral Equations Nathan Vaughn, Robert Krasny, Vikram Gavini, University of Michigan
Vlcek Stochastic many-body perturbation theory for electronic excitations Vojtech Vlcek
Walber Layer-dependence of two-dimensional materials (MoS2 and InSe) for gas adsorption Aaron Walber, Hansika Sirikumara, Thushari Jayasekera
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 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 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:; 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
Wheeler Fitting effective models using QMC parameter derivatives William A Wheeler, Shivesh Pathak, and Lucas K Wagner, University of Illinois at Urbana-Champaign
Williams Real-Time TDDFT Selective Range Spectroscopy with Applications Ivan Williams, Eric Polizzi Department of Electrical and Computer Engineering, University of Massachusetts, Amherst
Yang Quantum Monte Carlo Simulation of Solid Hydrogen Yubo Yang and David Ceperley, Department of Physics, University of Illinois Urbana-Champaign
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)
Zhan Understanding the Electrochemical Interface from First-Principles DFT with Implicit Solvation Model Cheng Zhan, Quantum Simulation Group, Lawrence Livermore National Laboratory
Zhang A Machine Learning Model for Alloy Design Zhaohan Zhang, Mu Li, Katharine Flores, Rohan Mishra
Zhang Dynamical electronic screening in the Bethe-Salpeter Approach Xiao Zhang and Andre Schleife, University of Illinois, Champaign-Urbana
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
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

Last updated on Wednesday, 11-Sep-2019 13:06:14 CDT

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