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Density Functional Theory and Beyond IV

ORAL · X21 · ID: 381684

Presentations

  • Constraint-based wave vector and frequency-dependent exchange-correlation kernel of the uniform electron gas

    ORAL

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    Presenters

    • Adrienn Ruzsinszky

      Physics, Temple University, Temple University

    Authors

    • Adrienn Ruzsinszky

      Physics, Temple University, Temple University

    • Niraj K Nepal

      Physics, Temple University, Temple University

    • Jose M. Pitarke

      CIC nanoGUNE

    • John Perdew

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

    View abstract →

  • Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor

    ORAL

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    Presenters

    • Selim Romero

      University of Texas at El Paso

    Authors

    • Selim Romero

      University of Texas at El Paso

    • 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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  • Analyzing the Large Z Exchange Expansion

    ORAL

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    Presenters

    • Jeremy Redd

      Physics and Astronomy, Utah Valley University

    Authors

    • Jeremy Redd

      Physics and Astronomy, Utah Valley University

    • Antonio C Cancio

      Physics, Ball State University, Physics and Astronomy, Ball State University

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  • Conditional probability density functional theory

    ORAL

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    Presenters

    • Ryan Pederson

      University of California, Irvine

    Authors

    • Ryan J. McCarty

      University of California, Irvine

    • Dennis R Perchak

      University of California, Irvine

    • Ryan Pederson

      University of California, Irvine

    • Robert Evans

      H H Wills Physics Laboratory, University of Bristol

    • Yiheng Qiu

      University of California, Irvine

    • Steven Robert White

      University of California, Irvine, UC Irvine

    • Kieron Burke

      University of California, Irvine

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  • Bulk properties of semiconductors calculated with density functional theory and screened range-separated hybrids

    ORAL

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    Presenters

    • Stefan Seidl

      Department of Physics, Technial University of Munich

    Authors

    • Stefan Seidl

      Department of Physics, Technial University of Munich

    • Bernhard Kretz

      Department of Physics, Technial University of Munich

    • Christian Gehrmann

      TU Munich, Department of Physics, Technial University of Munich

    • David Egger

      Department of Physics, Technical University of Munich, 85748 Garching, Germany, TU Munich, Department of Physics, Technical University of Munich, Department of Physics, Technial University of Munich, Technical University of Munich

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  • On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization

    ORAL

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    Presenters

    • Axel Schild

      Laboratorium fur Physikalische Chemie, ETH Zürich, ETH Zurich

    Authors

    • Axel Schild

      Laboratorium fur Physikalische Chemie, ETH Zürich, ETH Zurich

    • Jakub Kocák

      Laboratorium fur Physikalische Chemie, ETH Zürich, ETH Zurich

    • Eli Kraisler

      Hebrew University of Jerusalem, Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem

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  • A simple self-interaction correction to the RPA+ correlation energy

    ORAL

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    Presenters

    • Shiqi Ruan

      Temple University

    Authors

    • Shiqi Ruan

      Temple University

    • Xinguo Ren

      Institute of Physics, Chinese Academy of Sciences

    • Tim Gould

      Qld Micro- and Nanotechnology center, Griffith University, Queensland Micro-and Nanotechnology Centre, Griffith University

    • Adrienn Ruzsinszky

      Temple University

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  • Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections.

    ORAL

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    Presenters

    • Kamal Sharkas

      Central Michigan Univ, Physics, Central Michigan University

    Authors

    • Kamal Sharkas

      Central Michigan Univ, Physics, Central Michigan University

    • Sharmin Akter

      Physics, University of Texas, El Paso

    • Jorge A Vargas

      Universidad Autonoma de Zacatecas, Physics, Universidad Autonoma de Zacatecas

    • Juan Ernesto Peralta

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

    • 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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  • Effect of the oxygen coverage on the electronic and magnetic properties of Cr<sub>2</sub>N MXene

    ORAL

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    Presenters

    • Rodrigo Ponce

      Centro de Nanociencias y Nanotecnologia, UNAM, Instituto de Fisica, Benemerita Universidad Autonoma de Puebla, National Autonomous University of Mexico, Center for Nanosciences and Nanotechnology National Autonomous University of Mexico

    Authors

    • Rodrigo Ponce

      Centro de Nanociencias y Nanotecnologia, UNAM, Instituto de Fisica, Benemerita Universidad Autonoma de Puebla, National Autonomous University of Mexico, Center for Nanosciences and Nanotechnology National Autonomous University of Mexico

    • María Guadalupe Moreno Armenta

      Centro de Nanociencias y Nanotecnologia, UNAM, Center for Nanosciences and Nanotechnology National Autonomous University of Mexico

    • Jonathan Guerrero Sanchez

      Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Center of Nanoscience and Nanotechology, National Autonomous University of Mexico, National Autonomous University of Mexico Institute of Nanoscience and Nanotechnology, Centro de Nanociencias y Nanotecnologia, UNAM, Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Universidad Nacional Autónoma de México, UNAM - CCMC, Center for Nanosciences and Nanotechnology National Autonomous University of Mexico

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  • Surface structures of magnetostrictive D0<sub>3</sub>-Fe<sub>3</sub>Ga(001)

    ORAL

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    Presenters

    • Ricardo Ruvalcaba

      National Autonomous University of Mexico Institute of Nanoscience and Nanotechnology

    Authors

    • Ricardo Ruvalcaba

      National Autonomous University of Mexico Institute of Nanoscience and Nanotechnology

    • Joseph Perry Corbett

      Department of Physics, Ohio State University

    • Andrada-Oana Mandru

      Swiss Federal Laboratories for Materials Science and Technology

    • Noboru Takeuchi

      Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Center of Nanoscience and Nanotechology, National Autonomous University of Mexico, National Autonomous University of Mexico Institute of Nanoscience and Nanotechnology, Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Universidad Nacional Autónoma de México, National Autonomous University of Mexico

    • Arthur Smith

      Ohio University, Department of Physics and Astronomy, Ohio University, Nanoscale and Quantum Phenomena Institute, Department of Physics and Astronomy, Ohio University

    • Jonathan Guerrero Sanchez

      Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Center of Nanoscience and Nanotechology, National Autonomous University of Mexico, National Autonomous University of Mexico Institute of Nanoscience and Nanotechnology, Centro de Nanociencias y Nanotecnologia, UNAM, Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Universidad Nacional Autónoma de México, UNAM - CCMC, Center for Nanosciences and Nanotechnology National Autonomous University of Mexico

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  • Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

    ORAL

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    Presenters

    • John Perdew

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

    Authors

    • John Perdew

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

    • Adrienn Ruzsinszky

      Physics, Temple University, Temple University

    • Jianwei Sun

      Tulane Univ, Physics, Tulane U., Tulane, Department of Physics and Engineering Physics, Tulane University, Physics and Engineering Physics, Tulane University, Tulane University, Tulane U.

    • Niraj K Nepal

      Physics, Temple University, Temple University

    • Aaron Kaplan

      Physics, Temple University, Temple University, Department of Physics, Temple University

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  • Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals

    ORAL

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    Presenters

    • Kanun Pokharel

      Tulane Univ

    Authors

    • Kanun Pokharel

      Tulane Univ

    • James Furness

      Tulane Univ, Tulane University, Physics and Engineering Physics, Tulane University

    • Yi Yao

      Mechanical Engineering and Materials Science, Duke University, Duke University

    • Volker Blum

      Chemistry and Mechanical Engineering and Materials Science, Duke University, Duke University, Duke University, USA

    • Jianwei Sun

      Tulane Univ, Physics, Tulane U., Tulane, Department of Physics and Engineering Physics, Tulane University, Physics and Engineering Physics, Tulane University, Tulane University, Tulane U.

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  • Removing Combinatorial Complexity for Systematic Initialization of Electronic Geometries for Fermi-Löwdin-Orbital Self-Interaction Corrections to Density Functional Approximations

    ORAL

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    Presenters

    • Chandra B Shahi

      Central Michigan University, Central Michigan Univ, University of Texas at El Paso

    Authors

    • Chandra B Shahi

      Central Michigan University, Central Michigan Univ, University of Texas at El Paso

    • Koblar Alan Jackson

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

    • Mark Pederson

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

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  • Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations

    ORAL

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    Presenters

    • Biswajit Santra

      Physics, Temple University, Temple University

    Authors

    • Biswajit Santra

      Physics, Temple University, Temple University

    • Puskar Bhattarai

      Temple University

    • Kamal Wagle

      Physics, Temple University, Temple University

    • Chandra B Shahi

      Central Michigan University, Central Michigan Univ, University of Texas at El Paso

    • Yoh Yamamoto

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

    • Selim Romero

      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

    • Juan E Peralta

      Central Michigan Univ, Central Michigan University

    • Koblar Jackson

      Central Michigan University, Central Michigan Univ, Physics, Central Michingan University

    • John Perdew

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

    View abstract →