Density Functional Theory and Beyond I

Presentations

• A spectral scheme for Kohn-Sham Density Functional Theory of helical structures

  ORAL

  March 15, 2021, 4:00 PM – March 15, 2021, 4:12 PM

  Presenters

  • Shivang Agarwal

    University of California, Los Angeles

  Authors

  • Shivang Agarwal

    University of California, Los Angeles

  • Amartya Banerjee

    University of California, Los Angeles

  View abstract →

• Dissociation limit and the scaled-down self-interaction correction

  ORAL

  March 15, 2021, 4:12 PM – March 15, 2021, 4:24 PM

  Presenters

  • Santosh Adhikari

    Temple University

  Authors

  • Santosh Adhikari

    Temple University

  • Biswajit Santra

    Physics, Temple University, Temple University

  • Kushantha Withanage

    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

  • Adrienn Ruzsinszky

    Physics, Temple University, Temple University

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• Kinetic energy density using machine learning for orbital-free density functional calculations

  ORAL

  March 15, 2021, 4:24 PM – March 15, 2021, 4:36 PM

  Presenters

  • Fahhad Alharbi

    King Fahd Univ KFUPM

  Authors

  • Mohammed Al Ghadeer

    King Fahd Univ KFUPM

  • Abdulaziz Al-Aswad

    King Fahd Univ KFUPM

  • Fahhad Alharbi

    King Fahd Univ KFUPM

  View abstract →

• Machine learning accurate exchange and correlation functionals of the electronic density

  ORAL

  March 15, 2021, 4:36 PM – March 15, 2021, 4:48 PM

  Presenters

  • Sebastian Dick

    State Univ of NY - Stony Brook

  Authors

  • Sebastian Dick

    State Univ of NY - Stony Brook

  • Marivi Fernandez

    State Univ of NY - Stony Brook

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• Data-Driven Exchange-Correlation Functional Design for Transferability and Interpretability

  ORAL

  March 15, 2021, 4:48 PM – March 15, 2021, 5:00 PM

  Presenters

  • Kyle Bystrom

    Harvard University

  Authors

  • Kyle Bystrom

    Harvard University

  • Boris Kozinsky

    Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

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• New approximations for the exchange-correlation potential using connector theory

  ORAL

  March 15, 2021, 5:00 PM – March 15, 2021, 5:12 PM

  Presenters

  • Ayoub Aouina

    Ecole Polytechnique

  Authors

  • Ayoub Aouina

    Ecole Polytechnique

  • Matteo Gatti

    CNRS, Ecole Polytechnique

  • Lucia Reining

    Ecole Polytechnique, Palaiseau, CNRS, Ecole Polytechnique

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• Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction

  ORAL

  March 15, 2021, 5:12 PM – March 15, 2021, 5:24 PM

  Presenters

  • Puskar Bhattarai

    Temple University

  Authors

  • Puskar Bhattarai

    Temple University

  • Biswajit Santra

    Physics, Temple University, Temple University

  • Kamal Wagle

    Physics, Temple University, Temple University

  • Yoh Yamamoto

    University of Texas at 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

  • 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

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• Accelerate stochastic calculation of random-phase approximation correlation energy difference with atom-based correlated sampling

  ORAL

  March 15, 2021, 5:24 PM – March 15, 2021, 5:36 PM

  Presenters

  • Yu-Chieh Chi

    Department of Scientific Computing, Florida State University

  Authors

  • Yu-Chieh Chi

    Department of Scientific Computing, Florida State University

  • Chen Huang

    Florida State University, Department of Scientific Computing, Florida State University

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• Can the Hartree-Fock kinetic energy exceed the true kinetic energy?

  ORAL

  March 15, 2021, 5:36 PM – March 15, 2021, 5:48 PM

  Presenters

  • Steven Crisostomo

    University of California, Irvine

  Authors

  • Steven Crisostomo

    University of California, Irvine

  • Mel Levy

    Tulane University

  • Kieron Burke

    University of California, Irvine

  View abstract →

• Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation

  ORAL

  March 15, 2021, 5:48 PM – March 15, 2021, 6:00 PM

  Presenters

  • Carlos Diaz

    University of Texas at El Paso

  Authors

  • Carlos Diaz

    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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• Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes

  ORAL

  March 15, 2021, 6:00 PM – March 15, 2021, 6:12 PM

  Presenters

  • Henry Fitzhugh

    Tulane Univ

  Authors

  • Henry Fitzhugh

    Tulane Univ

  • James Furness

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

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• Towards an orbital-free kinetic energy density functional for molecular systems

  ORAL

  March 15, 2021, 6:12 PM – March 15, 2021, 6:24 PM

  Presenters

  • Omololu Akin-Ojo

    University of Rwanda

  Authors

  • Omololu Akin-Ojo

    University of Rwanda

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• Building a database of two-dimensional material properties using the SCAN functional

  ORAL

  March 15, 2021, 6:24 PM – March 15, 2021, 6:36 PM

  Presenters

  • Can Ataca

    University of Maryland, Baltimore County, Physics Department, University of Maryland Baltimore County, University of Maryland Baltimore Country, Physics Department, University of Maryland Baltimore Country

  Authors

  • Can Ataca

    University of Maryland, Baltimore County, Physics Department, University of Maryland Baltimore County, University of Maryland Baltimore Country, Physics Department, University of Maryland Baltimore Country

  • Daniel Wines

    Physics Department, University of Maryland Baltimore County, University of Maryland, Baltimore County

  • Gracie Chaney

    University of Maryland, Baltimore County

  • Jaron A Kropp

    University of Maryland Baltimore Country, University of Maryland, Baltimore County

  • Fatih Ersan

    Physics, Adnan Menderes University, University of Maryland, Baltimore County

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• Non-additive kinetic potential functional V^nadfrom analytic inversion: all-electron and pseudopotential calculations

  ORAL

  March 15, 2021, 6:36 PM – March 15, 2021, 6:48 PM

  Presenters

  • Mojdeh Banafsheh

    Physics, University of California, Merced and University of Geneva

  Authors

  • Mojdeh Banafsheh

    Physics, University of California, Merced and University of Geneva

  • Leeor Kronik

    Materials and Interfaces, Weizmann Institute for Science, Department of Materials and Interfaces, Weizmann Institute of Science, Materials and Interfaces, Weizmann Institute of Science, Weizmann Institute of Science, Materials, Weizmann Institute of Science

  • Tim Gould

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

  • Tomasz Adam Wesolowski

    Chemistry, University of Geneva

  • David A Strubbe

    Physics, University of California, Merced, University of California, Merced

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• Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens

  ORAL

  March 15, 2021, 6:48 PM – March 15, 2021, 7:00 PM

  Presenters

  • Noura Alkhaldi

    University of Texas at Arlington

  Authors

  • Noura Alkhaldi

    University of Texas at Arlington

  • Muhammad Huda

    University of Texas at Arlington

  • Wei Chen

    University of Texas at Arlington

  • Nil Kanatha Pandey

    University of Texas at Arlington

  • Manbo Zhang

    Hunan Normal University

  View abstract →