Density Functional Theory and Beyond IV

Presentations

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

  ORAL

  March 19, 2021, 8:00 AM – March 19, 2021, 8:12 AM

  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

  March 19, 2021, 8:12 AM – March 19, 2021, 8:24 AM

  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

  View abstract →

• Analyzing the Large Z Exchange Expansion

  ORAL

  March 19, 2021, 8:24 AM – March 19, 2021, 8:36 AM

  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

  View abstract →

• Local modified Becke-Johnson potential for low-dimensional systems

  ORAL

  March 19, 2021, 8:36 AM – March 19, 2021, 8:48 AM

  Presenters

  • Tomas Rauch

    • FSU Jena, Germany

  Authors

  • Tomas Rauch

    • FSU Jena, Germany

  • Miguel Marques

    • MLU Halle-Wittenberg, Halle, Germany
    • Martin-Luther-Universität Halle-Wittenberg

  • Silvana Botti

    • FSU Jena, Germany

  View abstract →

• Conditional probability density functional theory

  ORAL

  March 19, 2021, 8:48 AM – March 19, 2021, 9:00 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 9:00 AM – March 19, 2021, 9:12 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 9:12 AM – March 19, 2021, 9:24 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 9:24 AM – March 19, 2021, 9:36 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 9:36 AM – March 19, 2021, 9:48 AM

  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

  View abstract →

• Effect of the oxygen coverage on the electronic and magnetic properties of Cr₂N MXene

  ORAL

  March 19, 2021, 9:48 AM – March 19, 2021, 10:00 AM

  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

  View abstract →

• Surface structures of magnetostrictive D0₃-Fe₃Ga(001)

  ORAL

  March 19, 2021, 10:00 AM – March 19, 2021, 10:12 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 10:12 AM – March 19, 2021, 10:24 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 10:24 AM – March 19, 2021, 10:36 AM

  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.

  View abstract →

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

  ORAL

  March 19, 2021, 10:36 AM – March 19, 2021, 10:48 AM

  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

  View abstract →

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

  ORAL

  March 19, 2021, 10:48 AM – March 19, 2021, 11:00 AM

  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 →