Electronic Structure Methods

ORAL · A48 · ID: 47094

Presentations

  • ORAL

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    Publication: K. Björnson, J. M. Wills, M. Alouani, O. Grånäs, P. Thunström, C. S. Ong, and O. Eriksson, In Situ Pseudopotentials for Electronic Structure Theory, J. Phys. Chem. C 125, 15103 (2021).

    Presenters

    • Chin Shen Ong

      • University of California at Berkeley, and Lawrence Berkeley National Laboratory
      • University of California, Berkeley
      • Department of Physics and Astronomy, Uppsala University

    Authors

    • Chin Shen Ong

      • University of California at Berkeley, and Lawrence Berkeley National Laboratory
      • University of California, Berkeley
      • Department of Physics and Astronomy, Uppsala University

    • Kristofer Björnson

      • Department of Physics and Astronomy, Uppsala University) (Department of Physics and Astronomy, Uppsala University

    • Vladislav Borisov

      • Department of Physics and Astronomy, Uppsala University, Sweden
      • Department of Physics and Astronomy, Uppsala University

    • John M Wills

      • Los Alamos Natl Lab

    • Mebarek Alouani

      • Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg

    • Oscar Grånäs

      • Uppsala University
      • Department of Physics and Astronomy, Uppsala University

    • Patrik Thunström

      • Department of Physics and Astronomy, Uppsala University, Sweden
      • Department of Physics and Astronomy, Uppsala University

    • Olle Eriksson

      • Uppsala University
      • Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden
      • Department of Physics and Astronomy, Uppsala University, Sweden
      • Department of Physics and Astronomy, Uppsala University and School of Science and Technology, Örebro University

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  • ORAL

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    Publication: Wigner localization in two and three dimensions: An ab initio approach, Miguel Escobar Azor, Estefania Alves, Stefano Evangelisti and J. Arjan Berger, J. Chem. Phys. 155, 124114 (2021)

    The localization spread and polarizability of rings and periodic chains Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti and J. Arjan Berger, J. Chem. Phys. 155, 124114 (2021)

    Accurate ground-state energies of Wigner crystals from a simple real-space approach, Estefania Alves, Gian Luigi Bendazzoli, Stefano Evangelisti and J. Arjan Berger, Phys. Rev. B 103, 245125 (2021)

    Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants, Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, and J. Arjan Berger, J. Phys. Chem. Lett. 11, 7090 (2020) ; Theor. Chem. Acc. 140, 106 (2021)

    A simple position operator for periodic systems, E. Aragao Valença, D. Moreno, S. Battaglia, G. L. Bendazzoli, S. Evangelisti, T. Leininger, N. Suaud, and J. A. Berger, Phys. Rev. B 99 205144 (2019)

    Presenters

    • Jan A Berger

      • CNRS, ETSF
      • Univ Paul Sabatier

    Authors

    • Jan A Berger

      • CNRS, ETSF
      • Univ Paul Sabatier

    • Stefano Evangelisti

      • University of Toulouse 3 - Paul Sabatier

    • Gian Luigi Bendazzoli

      • University of Bologna

    • Véronique Brumas

      • University of Toulouse 3 - Paul Sabatier

    • Miguel Escobar Azor

      • University of Toulouse 3 - Paul Sabatier

    • Estefania Alves

      • University of Toulouse 3 - Paul Sabatier

    • Nicolas Tavernier

      • University of Toulouse 3 - Paul Sabatier

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  • ORAL

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    Publication: [1] D. A. Leon, Claudia Cardoso, Tommaso Chiarotti, Daniele Varsano, Elisa Molinari, and Andrea Ferretti. Frequency dependence in GW made simple using a multipole approximation. Phys. Rev. B. 104, 115157 https://doi.org/10.1103/PhysRevB.104.115157

    [2] D. A. Leon, Claudia Cardoso, Daniele Varsano, Elisa Molinari, and Andrea Ferretti. A multipole approach for dielectric screening in metallic systems. (in preparation).

    Presenters

    • Dario A Leon Valido

      • CNR Institute for Nanoscience

    Authors

    • Dario A Leon Valido

      • CNR Institute for Nanoscience

    • Claudia Cardoso

      • CNR Institute for Nanoscience

    • Daniele Varsano

      • Consiglio Nazionale delle Ricerche (CNR)
      • CNR Institute for Nanoscience

    • Elisa Molinari

      • University of Modena & Reggio Emilia

    • Andrea Ferretti

      • University of Modena & Reggio Emilia
      • Consiglio Nazionale delle Ricerche (CNR)
      • CNR Institute for Nanoscience

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  • ORAL

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    Presenters

    • Zheting Jin

      • Yale University

    Authors

    • Zheting Jin

      • Yale University

    • Sohrab Ismail-Beigi

      • Yale University
      • Department of Physics, Yale University; Department of Applied Physics, Yale University;Department of Mechanical Engineering & Materials Science, Yale University

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  • ORAL

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    Publication: [1] F. Bruneval, Phys. Rev. B 99, 041118(R) (2019).
    [2] F. Bruneval, J. Chem. Theory Comput. 15, 4069 (2019).
    [3] F. Bruneval, M. Rodriguez-Mayorga, P. Rinke, M. Dvorak, J. Chem. Theory Comput. 17, 2126 (2021).
    [4] M. Rodriguez-Mayorga, M. Torrent, F. Bruneval, in preparation.

    Presenters

    • Fabien Bruneval

      • CEA-Saclay

    Authors

    • Fabien Bruneval

      • CEA-Saclay

    • Mauricio Rodriguez-Mayorga

      • Amsterdam Free University

    • Marc Torrent

      • CEA - Bruyères-le-Chatel
      • CEA de Bruyeres-le-Chatel
      • CEA - Bruyères-le-Chatel, France

    • Patrick Rinke

      • Aalto University

    • Marc Dvorak

      • Aalto University

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  • ORAL

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    Publication: T. Jenkins, K. Berland, and T. Thonhauser, Electron. Struct. 3, 34009 (2021).

    Presenters

    • Trevor Jenkins

      • Wake Forest University

    Authors

    • Trevor Jenkins

      • Wake Forest University

    • Kristian Berland

      • Norwegian University of Life Sciences

    • Timo Thonhauser

      • Wake Forest University

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  • ORAL

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    Presenters

    • Riccardo De Gennaro

      • Ecole Polytechnique Federale de Lausanne

    Authors

    • Riccardo De Gennaro

      • Ecole Polytechnique Federale de Lausanne

    • Nicola Marzari

      • Ecole Polytechnique Federale de Lausanne
      • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne

    • Nicola Colonna

      • Paul Scherrer Institute

    • Edward Linscott

      • Ecole Polytechnique Federale de Lausanne

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  • ORAL

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    Presenters

    • Yacouba I Diakite

      • Department of Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST) Technologies of Bamako (USTTB), Bamako, Mali
      • University of Sciences, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali

    Authors

    • Yuriy Malozovsky

      • Southern University and A&M College
      • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA

    • Yacouba I Diakite

      • Department of Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST) Technologies of Bamako (USTTB), Bamako, Mali
      • University of Sciences, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali

    • Cheick Oumar Bamba

      • Louisiana State University (LSU), Baton Rouge, LA, USA

    • Lashounda Franklin

      • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
      • Southern University and A & M College

    • Diola Bagayoko

      • Southern University and A&M College

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  • ORAL

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    Presenters

    • Mariia Karabin

      • Oak Ridge National Lab

    Authors

    • Mariia Karabin

      • Oak Ridge National Lab

    • Markus Eisenbach

      • Oak Ridge National Lab

    • Yang Wang

      • Pittsburgh Supercomput Ctr

    • George M Stocks

      • Oak Ridge National Lab

    • Hanna Terletska

      • Middle Tennessee State University
      • Middle Tennessee State University, TN, USA

    • Wasim R Mondal

      • Middle Tennessee State University

    • Ka-Ming Tam

      • Louisiana State University
      • Louisiana State University, LA, USA

    • Vladimir Dobrosavljevic

      • Florida State University

    • Liviu Chioncel

      • University of Augsburg, Augsburg, Germany
      • University of Augsburg
      • Universität Augsburg

    • Wai-Ga D Ho

      • Florida State University

    • Xianglin Liu

      • Oak Ridge National Lab

    View abstract →