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

FOCUS · E19 · ID: 381197

Presentations

  • A Real Space Approach to Uniqueness in Polarization

    ORAL

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    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

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    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 →

  • Superconductivity in boron-doped crystalline and amorphous carbon

    ORAL

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    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

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    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

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

    ORAL

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    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

    View abstract →

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

    ORAL

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    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 →