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Density Functional Theory and Beyond V

ORAL · Y21 · ID: 381685

Presentations

  • Solid Calculations with Meta-GGA Accuracy at Little more than GGA Cost

    ORAL

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    Presenters

    • Daniel Mejia-Rodriguez

      University of Florida, Department of Physics, University of Florida

    Authors

    • Daniel Mejia-Rodriguez

      University of Florida, Department of Physics, University of Florida

    • Samuel Trickey

      University of Florida, Department of Physics, University of Florida, Center for Molecular Magnetic Quantum Materials, University of Florida

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  • Self-interaction errors in first-row transition metal molecular adsorption energies

    ORAL

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    Presenters

    • Kushantha Withanage

      Central Michigan Univ, Central Michigan University

    Authors

    • Kushantha Withanage

      Central Michigan Univ, Central Michigan University

    • Kamal Sharkas

      Central Michigan Univ, Physics, Central Michigan University

    • Juan E Peralta

      Central Michigan Univ, Central Michigan University

    • Koblar Alan Jackson

      Central Michigan Univ, Physics, Central Michigan University, Department of Physics and Science of Advanced Materials, Central Michigan University, Central Michigan University

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  • Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods.

    ORAL

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    Presenters

    • Peter Ufondu

      University of Texas at El Paso

    Authors

    • Peter Ufondu

      University of Texas at El Paso

    • Jorge A Vargas

      Universidad Autonoma de Zacatecas, Physics, Universidad Autonoma de Zacatecas

    • Yoh Yamamoto

      University of Texas at El Paso, Physics, University of Texas at El Paso

    • Tunna Baruah

      University of Texas at El Paso, Physics, University of Texas, El Paso, Physics, University of Texas at El Paso

    • Rajendra R Zope

      University of Texas at El Paso, Physics, University of Texas, El Paso, University of Texas, El Paso, Physics, University of Texas at El Paso

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  • On the importance of consistency between Hubbard parameters and projection manifolds in Hubbard-corrected density-functional theory

    ORAL

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    Presenters

    • Iurii Timrov

      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 (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland

    Authors

    • Iurii Timrov

      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 (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland

    • 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), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

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  • A linear-response approach for first-principles Hund's J parameters: insights, oxides, and self-consistency

    ORAL

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    Presenters

    • David O'Regan

      School of Physics, SFI AMBER Centre, and CRANN Institute, Trinity College Dublin

    Authors

    • David O'Regan

      School of Physics, SFI AMBER Centre, and CRANN Institute, Trinity College Dublin

    • Okan K. Orhan

      Department of Mechanical Engineering, University of British Colombia

    • Edward Linscott

      Theory and Simulation of Materials (THEOS), STI IMX, École Polytechnique Fédérale de Lausanne, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

    • Glenn Moynihan

      School of Physics, SFI AMBER Centre, and CRANN Institute, Trinity College Dublin

    • Gilberto Teobaldi

      Scientific Computing Department, STFC-UKRI, Rutherford Appleton Laboratory

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  • Intra- and Inter-chain Pair Correlation Functions of Polymeric Fluids: A Comparison of Self-Consistent Polymer Reference Interaction Site Model and Polymer Density-Functional Theories

    ORAL

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    Presenters

    • Yan Wang

      Colorado State University

    Authors

    • Yan Wang

      Colorado State University

    • Jiawei Zhang

      School of Physics, Nankai University, Physics, Nakai University

    • Suyu Wang

      Physics, Nakai University

    • Jianzhong Wu

      University of California, Riverside, Chemical Engineering, University of California

    • Qiang Wang

      School of Advanced Materials Discovery, and School of Biomedical Engineering Colorado State University, Colorado State University, School of Advanced Material Discovery, and School of Biological Engineering Colorado State University, Chemical and Biological Engineering, Colorado State University, Department of Chemical and Biological Engineering, School of Advaced Materials Discovery, and School of Biomedical Engineering, colorado state university

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  • Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters

    ORAL

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    Presenters

    • Kamal Wagle

      Physics, Temple University, Temple University

    Authors

    • Kamal Wagle

      Physics, Temple University, Temple University

    • Biswajit Santra

      Physics, Temple University, Temple University

    • Puskar Bhattarai

      Physics, Temple University

    • Chandra Shahi

      Physics, University of Texas at El Paso

    • John Perdew

      Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

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  • Applying connectivity twist averaging to quantum Monte Carlo and real solids

    ORAL

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    Presenters

    • Tina Mihm

      Department of Chemistry, University of Iowa

    Authors

    • Tina Mihm

      Department of Chemistry, University of Iowa

    • William Van Benschoten

      Department of Chemistry, University of Iowa, The University of Iowa

    • Sai Kumar Ramadugu

      Department of Chemistry, University of Iowa, The University of Iowa

    • Andreas Grueneis

      TU Wien, Institute for Theoretical Physics

    • James Shepherd

      Department of Chemistry, University of Iowa, The University of Iowa

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  • A Unified Framework for Polymer Density-Functional Theories and Some Numerical Issues with Their Applications to Tangent Hard-Sphere Chains

    ORAL

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    Presenters

    • Jiawei Zhang

      School of Physics, Nankai University, Physics, Nakai University

    Authors

    • Jiawei Zhang

      School of Physics, Nankai University, Physics, Nakai University

    • Baohui Li

      School of Physics, Nankai University, School of Physics, NanKai University

    • Jianzhong Wu

      University of California, Riverside, Chemical Engineering, University of California

    • Qiang Wang

      School of Advanced Materials Discovery, and School of Biomedical Engineering Colorado State University, Colorado State University, School of Advanced Material Discovery, and School of Biological Engineering Colorado State University, Chemical and Biological Engineering, Colorado State University, Department of Chemical and Biological Engineering, School of Advaced Materials Discovery, and School of Biomedical Engineering, colorado state university

    View abstract →