Density Functional Theory and Beyond V

Presentations

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

  ORAL

  March 19, 2021, 11:30 AM – March 19, 2021, 11:42 AM

  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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• Variational optimization of Pauli potentials for orbital-free density functional theory.

  ORAL

  March 19, 2021, 11:42 AM – March 19, 2021, 11:54 AM

  Presenters

  • Bishal Thapa

    • George Mason University

  Authors

  • Bishal Thapa

    • George Mason University

  • Antonio C Cancio

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

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

  ORAL

  March 19, 2021, 11:54 AM – March 19, 2021, 12:06 PM

  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

  March 19, 2021, 12:06 PM – March 19, 2021, 12:18 PM

  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

  March 19, 2021, 12:18 PM – March 19, 2021, 12:30 PM

  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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• Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

  ORAL

  March 19, 2021, 12:30 PM – March 19, 2021, 12:42 PM

  Presenters

  • Maituo Yu

    • Carnegie Mellon Univ

  Authors

  • Maituo Yu

    • Carnegie Mellon Univ

  • Shuyang Yang

    • Carnegie Mellon Univ

  • Chunzhi Wu

    • Carnegie Mellon Univ

  • Noa Marom

    • Carnegie Mellon Univ

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

  ORAL

  March 19, 2021, 12:42 PM – March 19, 2021, 12:54 PM

  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

  March 19, 2021, 12:54 PM – March 19, 2021, 1:06 PM

  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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• Phosphorene and Silicene Nanodevices for DNA Sequencing: Ab Initio Studies

  ORAL

  March 19, 2021, 1:06 PM – March 19, 2021, 1:18 PM

  Presenters

  • Benjamin Tayo

    • Univ of Central Oklahoma

  Authors

  • Matthew B. Henry

    • Univ of Central Oklahoma

  • Mukesh Tumbapo

    • Univ of Central Oklahoma

  • Benjamin Tayo

    • Univ of Central Oklahoma

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• Visualizing orbital free models of the kinetic energy density in semiconductors

  ORAL

  March 19, 2021, 1:18 PM – March 19, 2021, 1:30 PM

  Presenters

  • Brielle Shope

    • Chemistry, University of Virginia

  Authors

  • Brielle Shope

    • Chemistry, University of Virginia

  • Antonio C Cancio

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

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• Study of electron-transfer reactions using the oxidation-state constrained density functional theory (OS-CDFT) method

  ORAL

  March 19, 2021, 1:30 PM – March 19, 2021, 1:42 PM

  Presenters

  • Patrick Sit

    • School of Energy and Environment, City University of Hong Kong

  Authors

  • Patrick Sit

    • School of Energy and Environment, City University of Hong Kong

  • Calvin Ku

    • School of Energy and Environment, City University of Hong Kong

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

  ORAL

  March 19, 2021, 1:42 PM – March 19, 2021, 1:54 PM

  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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• First-Principle Studies of Silicene Nanostructures for DNA Base Detection

  ORAL

  March 19, 2021, 1:54 PM – March 19, 2021, 2:06 PM

  Presenters

  • Mukesh Tumbapo

    • Univ of Central Oklahoma

  Authors

  • Mukesh Tumbapo

    • Univ of Central Oklahoma

  • Benjamin Tayo

    • Univ of Central Oklahoma

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

  ORAL

  March 19, 2021, 2:06 PM – March 19, 2021, 2:18 PM

  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

  March 19, 2021, 2:18 PM – March 19, 2021, 2:30 PM

  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 →