Electronic Structure Methods II

Presentations

• Extracting Excited States Energies from a Density Functional Database.

  ORAL

  March 10, 2023, 8:00 AM – March 10, 2023, 8:12 AM

  Presenters

  • Jose Gustavo Bravo Flores

    • University of Texas at El Paso

  Authors

  • Jose Gustavo Bravo Flores

    • University of Texas at El Paso

  • Mark R Pederson

    • University of Texas at El Paso

  • Koblar A Jackson

    • Central Michigan Univ

  • Kushantha Withanage

    • University of Texas El Paso

  • Alexander I Johnson

    • University of Texas at El Paso

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• Symmetry-breaking origins of the high thermoelectric performance of Ge _1-xMn_xTe alloys

  ORAL

  March 10, 2023, 8:12 AM – March 10, 2023, 8:24 AM

  Publication: Symmetry breaking in Ge1-xMnxTe and the impact on thermoelectric transport.
  DOI: https://doi.org/10.1039/D2TA02347D

  Presenters

  • Ferdaushi A Bipasha

    • University of Illinois at Urbana-Champai

  Authors

  • Ferdaushi A Bipasha

    • University of Illinois at Urbana-Champai

  • Jesse M Adamczyk

    • Colorado School of Mines

  • Eric S Toberer

    • Colorado School of Mines

  • Elif Ertekin

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

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• Fermi surfaces from many body ground states: theory and application to PdCoO₂

  ORAL

  March 10, 2023, 8:24 AM – March 10, 2023, 8:36 AM

  Presenters

  • Jaron T Krogel

    • Oak Ridge National Lab

  Authors

  • Jaron T Krogel

    • Oak Ridge National Lab

  • Abdulgani Annaberdiyev

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Panchapakesan Ganesh

    • Oak Ridge National Lab

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• Optical and Electronic Properties of LiCoO₂: Using multideterminant methods and quantum Monte Carlo to characterize a strongly correlated material

  ORAL

  March 10, 2023, 8:36 AM – March 10, 2023, 8:48 AM

  Presenters

  • kevin gasperich

    • Argonne National Laboratory

  Authors

  • kevin gasperich

    • Argonne National Laboratory

  • Hyeondeok Shin

    • Argonne National Laboratory

  • Tomas Rojas Solorzano

    • Argonne National Laboratory

  • Jaron T Krogel

    • Oak Ridge National Lab

  • Anh T Ngo

    • Argonne National Laboratory

  • Anouar Benali

    • Argonne National Laboratory

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• Surface Green function method for inhomogeneous multilayered systems

  ORAL

  March 10, 2023, 8:48 AM – March 10, 2023, 9:00 AM

  Publication: E.T. Hellmig, T. Berlijn, H. Sims, "Surface electronic structure of inhomogeneous multilayers", in preparation

  Presenters

  • Hunter Sims

    • Francis Marion University

  Authors

  • Hunter Sims

    • Francis Marion University

  • Eli Hellmig

    • Francis Marion University

  • Tom Berlijn

    • Oak Ridge National Laboratory
    • ORNL

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• Band structures of 2D transition metal dichalcogenides from fully relativistic Dirac--Kohn--Sham theory using Gaussian-type orbitals

  ORAL

  March 10, 2023, 9:00 AM – March 10, 2023, 9:12 AM

  Publication: Kadek, Repisky, and Ruud, Phys. Rev. B 99 (2019), 205103

  Presenters

  • Marius Kadek

    • Northeastern University

  Authors

  • Marius Kadek

    • Northeastern University

  • Baokai Wang

    • Northeastern University

  • Marc Joosten

    • UiT The Arctic University of Norway

  • Wei-Chi Chiu

    • Northeastern University

  • Francois Mairesse

    • University of Namur

  • Michal Repisky

    • UiT, The Arctic University of Norway

  • Kenneth Ruud

    • UiT The Arctic University of Norway

  • Arun Bansil

    • Northeastern University
    • Northeastern University, Boston, USA

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• Model selection in atomistic simulation

  ORAL

  March 10, 2023, 9:12 AM – March 10, 2023, 9:24 AM

  Presenters

  • Jonathan E Moussa

    • Virginia Tech

  Authors

  • Jonathan E Moussa

    • Virginia Tech

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• The effect of strong light-matter interaction on single-molecular reactions

  ORAL

  March 10, 2023, 9:24 AM – March 10, 2023, 9:36 AM

  Presenters

  • Robert L Smith

    • Virginia Tech

  Authors

  • Robert L Smith

    • Virginia Tech

  • Fabijan Pavosevic

    • Flatiron Institute

  • Angel Rubio

    • Max Planck Institute for Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure &Dynamics of Matter; Center for Computational Quantum Physics (CCQ), Flatiron Institute
    • 1. Max Planck Institute for the Structure and Dynamics of Matter 2. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 Fifth Avenue, New York NY

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• Band Gap Problem Caused by Widespread Errors in Calculations and not by Density Functional Theory (DFT)

  ORAL

  March 10, 2023, 9:36 AM – March 10, 2023, 9:48 AM

  Presenters

  • YURIY MALOZOVSKY

    • Southern University and A&M College

  Authors

  • YURIY MALOZOVSKY

    • Southern University and A&M College

  • Diola Bagayoko

    • Southern University and A&M College, Baton Rouge, LA 70813, USA

  • Yacouba Issa Diakite

    • University of Science, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali

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• Hybrid Auxiliary Field Quantum Monte Carlo for molecular systems

  ORAL

  March 10, 2023, 9:48 AM – March 10, 2023, 10:00 AM

  Presenters

  • Yixiao Chen

    • Princeton University

  Authors

  • Yixiao Chen

    • Princeton University

  • Linfeng Zhang

    • DP Technology

  • Weinan E

    • Peking University
    • AI for Science Institute, Beijing, China

  • Roberto Car

    • Princeton University

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• Probing the structure and phonon properties of solids with auxiliary-field quantum Monte Carlo

  ORAL

  March 10, 2023, 10:00 AM – March 10, 2023, 10:12 AM

  Publication: [1] S. Chen and S. Zhang, arXiv:2204.12074 (2022), in press at Nature Computational Science.

  Presenters

  • Siyuan Chen

    • William & Mary

  Authors

  • Siyuan Chen

    • William & Mary

  • Shiwei Zhang

    • Flatiron Institute, Simons Foundation
    • Simons Foundation
    • Center for Computational Quantum Physics, Flatiron Institute
    • Center for Computational Quantum Physics, Flatiron Institute, New York, NY 10010, USA
    • Flatiron Institute

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