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Electronic Structure Methods

ORAL · A48 · ID: 47094

Presentations

  • In Situ Pseudopotentials: Calculating pseudopotentials using all-electron theory for solid

    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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  • Clifford boundary conditions for the study of periodic Coulomb systems

    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)<br><br>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)<br><br>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)<br><br>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)<br><br>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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  • A multipole approach for dielectric screening in metallic systems

    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<br><br>[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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  • Bond-dependent slave-particle cluster theory

    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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  • Reduced density-matrix from the GW approximation

    ORAL

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    Publication: [1] F. Bruneval, Phys. Rev. B 99, 041118(R) (2019).<br>[2] F. Bruneval, J. Chem. Theory Comput. 15, 4069 (2019).<br>[3] F. Bruneval, M. Rodriguez-Mayorga, P. Rinke, M. Dvorak, J. Chem. Theory Comput. 17, 2126 (2021).<br>[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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  • Reduced-gradient analysis of van der Waals complexes

    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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  • Defect levels in doped silicon using Koopmans spectral functionals

    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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  • Accurate. Calculated, Electronic and Transport Properties of Zinc Blende Indium Arsenide (zb-InAs)

    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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  • Ab initio Approaches to High Entropy Alloys - A comparison of CPA, SQS, and Supercell methods

    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 →