Real Space Methods for the Electronic Structure Problem: Dynamics and Applications

Presentations

• Real space and real time electron dynamics simulations for attosecond physics in solids

  Invited

  March 16, 2021, 9:00 AM – March 16, 2021, 9:36 AM

  Presenters

  • Shunsuke Sato

    • Center for Computational Sciences, University of Tsukuba

  Authors

  • Shunsuke Sato

    • Center for Computational Sciences, University of Tsukuba

  View abstract →

• A Real Space Approach to Uniqueness in Polarization

  ORAL

  March 16, 2021, 9:36 AM – March 16, 2021, 9:48 AM

  Presenters

  • Shoham Sen

    • Carnegie Mellon Univ

  Authors

  • Shoham Sen

    • Carnegie Mellon Univ

  • Yang Wang

    • Carnegie Mellon University
    • Pittsburgh Supercomput Ctr
    • Pittsburgh Supercomputing Center
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University

  • Timothy Breitzman

    • ARFL

  • Pradeep Sharma

    • Mechanical Engineering, University of Houston

  • Kaushik Dayal

    • Carnegie Mellon Univ

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• A Grid-based One-electron Model for Describing Non-valence Correlation Bound Anions in Molecules and Clusters

  ORAL

  March 16, 2021, 9:48 AM – March 16, 2021, 10:00 AM

  Presenters

  • Devin Mulvey

    • Department of Chemistry, University of Pittsburgh

  Authors

  • Devin Mulvey

    • Department of Chemistry, University of Pittsburgh

  • Tae Hoon Choi

    • Department of Chemistry, University of Pittsburgh

  • Vamsee K. Voora

    • Department of Chemical Sciences, Tata Institute of Fundamental Research

  • Tijo Vazhappilly

    • Theoretical Chemistry Section, Bhabha Atomic Research Centre

  • Kenneth Jordan

    • Department of Chemistry, University of Pittsburgh
    • University of Pittsburgh

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• Extended Lagrangian Born-Oppenheimer Molecular Dynamics with Numeric Atom-Centered Orbitals

  ORAL

  March 16, 2021, 10:00 AM – March 16, 2021, 10:12 AM

  Presenters

  • Konstantin Lion

    • Physics Department and IRIS Adlershof, Humbolt-Universität zu Berlin, Berlin, Germany

  Authors

  • Konstantin Lion

    • Physics Department and IRIS Adlershof, Humbolt-Universität zu Berlin, Berlin, Germany

  • Mariana Rossi

    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Max Planck Inst Structure & Dynamics of Matter

  • Anders M. N. Niklasson

    • Los Alamos National Lab
    • Los Alamos National Laboratory, New Mexico, United States

  • Matthias Scheffler

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Berlin
    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der MPG, 14195 Berlin, DE
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz Haber Institute
    • Fritz Haber Institute Berlin
    • Fritz Haber Institute of the Max Planck Society, Berlin, Germany
    • Fritz-Haber Institute

  • Claudia Draxl

    • Physics Department and IRIS Adlershof, Humbolt-Universität zu Berlin, Berlin, Germany

  View abstract →

• Optical excitations of α–RuCl₃ using real-space quantum Monte Carlo

  ORAL

  March 16, 2021, 10:12 AM – March 16, 2021, 10:24 AM

  Presenters

  • Abdulgani Annaberdiyev

    • North Carolina State University

  Authors

  • Abdulgani Annaberdiyev

    • North Carolina State University

  • Guangming Wang

    • North Carolina State University

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics and CHiPS, North Carolina State University

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• Dielectric Screening in Large Silicon Nanocrystals from Real-Space Pseudopotential Calculations

  ORAL

  March 16, 2021, 10:24 AM – March 16, 2021, 10:36 AM

  Presenters

  • Timothy Liao

    • University of Texas at Austin

  Authors

  • Timothy Liao

    • University of Texas at Austin

  • Kai-Hsin Liou

    • University of Texas at Austin

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

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• Superconductivity in boron-doped crystalline and amorphous carbon

  ORAL

  March 16, 2021, 10:36 AM – March 16, 2021, 10:48 AM

  Presenters

  • Yuki Sakai

    • University of Texas at Austin
    • University of Texas, Austin

  Authors

  • Yuki Sakai

    • University of Texas at Austin
    • University of Texas, Austin

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

  • Marvin L Cohen

    • University of California, Berkeley

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• Using real-space simulations of non-contact atomic force microscopy to distinguish functional groups, atomic species and molecular geometries in organic molecules

  ORAL

  March 16, 2021, 10:48 AM – March 16, 2021, 11:00 AM

  Presenters

  • Dingxin Fan

    • University of Texas at Austin

  Authors

  • Dingxin Fan

    • University of Texas at Austin

  • Yuki Sakai

    • University of Texas at Austin
    • University of Texas, Austin

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

  View abstract →

• PyQMC: an all-Python real-space quantum Monte Carlo code

  ORAL

  March 16, 2021, 11:00 AM – March 16, 2021, 11:12 AM

  Presenters

  • William Wheeler

    • University of Illinois at Urbana-Champaign

  Authors

  • William Wheeler

    • University of Illinois at Urbana-Champaign

  • Shivesh Pathak

    • University of Illinois at Urbana-Champaign

  • Jo?o N. B. Rodrigues

    • University ABC
    • Federal University of ABC

  • Cooper Lorsung

    • Harvard University

  • Yueqing Chang

    • University of Illinois Urbana-Champaign
    • University of Illinois at Urbana-Champaign

  • Yiqing Zhou

    • Cornell University

  • Brian Busemeyer

    • Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation
    • Flatiron Institute

  • Kiel T Williams

    • Optimus Analytics

  • Alexander Munoz

    • University of Illinois at Urbana-Champaign

  • Lucas Wagner

    • University of Illinois at Urbana-Champaign
    • University of Illinois Urbana-Champaign

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• Cumulant Green’s function calculations of the asymmetry of 4f_7/2 peaks in the XPS of Au and Pt

  ORAL

  March 16, 2021, 11:12 AM – March 16, 2021, 11:24 AM

  Presenters

  • Charles Cardot

    • Georgia Inst of Tech

  Authors

  • Charles Cardot

    • Georgia Inst of Tech

  • Joshua Kas

    • University of Washington

  • John Rehr

    • University of Washington

  • Fernando Vila

    • University of Washington

  • Joe Woicik

    • NIST

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• Speeding up excited-states calculations using interpolative separable density fitting

  ORAL

  March 16, 2021, 11:24 AM – March 16, 2021, 11:36 AM

  Presenters

  • Weiwei Gao

    • University of Texas at Austin

  Authors

  • Weiwei Gao

    • University of Texas at Austin

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

  View abstract →

• Modeling the Opening SARS-CoV-2 Spike: an Investigation of its Dynamic Electro-Geometric Properties

  ORAL

  March 16, 2021, 11:36 AM – March 16, 2021, 11:48 AM

  Presenters

  • Anna Kucherova

    • Applied Mathematics, University of California, Merced

  Authors

  • Anna Kucherova

    • Applied Mathematics, University of California, Merced

  • Selma Strango

    • Applied Mathematics, University of California, Merced

  • Shahar Sukenik

    • Chemistry and Chemical Biology, University of California, Merced

  • maxime theillard

    • Applied Mathematics, University of California, Merced

  View abstract →