Electronic Structure Methods II

Presentations

• Extracting Excited States Energies from a Density Functional Database.

  ORAL

  March 10, 2023, 11:00 AM – March 10, 2023, 11:12 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, 11:12 AM – March 10, 2023, 11:24 AM

  Publication: Symmetry breaking in Ge1-xMnxTe and the impact on thermoelectric transport.<br>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, 11:24 AM – March 10, 2023, 11:36 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, 11:36 AM – March 10, 2023, 11:48 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, 11:48 AM – March 10, 2023, 12:00 PM

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

  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, 12:12 PM – March 10, 2023, 12:24 PM

  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, 12:24 PM – March 10, 2023, 12:36 PM

  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, 12:36 PM – March 10, 2023, 12:48 PM

  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, 12:48 PM – March 10, 2023, 1:00 PM

  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, 1:00 PM – March 10, 2023, 1:12 PM

  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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