Density Functional Theory in Chemical Physics II

Presentations

• New results from semiclassics: chemical accuracy in orbital-free DFT

  ORAL · Invited

  March 6, 2023, 11:30 AM – March 6, 2023, 12:06 PM

  Presenters

  • Kieron Burke

    • University of California, Irvine

  Authors

  • Kieron Burke

    • University of California, Irvine

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• Effect of Electron-electron Cusp Condition on the Exchange-Correlation (XC) Hole Studied with Hooke's atoms

  ORAL

  March 6, 2023, 12:06 PM – March 6, 2023, 12:18 PM

  Presenters

  • Lin Hou

    • Tulane University

  Authors

  • Lin Hou

    • Tulane University

  • Tom J Irons

    • School of Chemistry, University of Nottingham, Nottingham

  • James W Furness

    • Tulane Univ

  • Andrew M Teale

    • School of Chemistry, University of Nottingham, Nottingham

  • Jianwei Sun

    • Tulane
    • Tulane University

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• Testing orbital-free models of the kinetic energy density in semiconductors

  ORAL

  March 6, 2023, 12:18 PM – March 6, 2023, 12:30 PM

  Presenters

  • Akinfolarin V Akinola

    • Ball State University

  Authors

  • Akinfolarin V Akinola

    • Ball State University

  • Antonio C Cancio

    • BSU
    • Ball State University

  • Brielle Shope

    • University of Virginia

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• Efficient Implementation of Machine Learning-Based Nonlocal Functionals for Molecules and Solids

  ORAL

  March 6, 2023, 12:30 PM – March 6, 2023, 12:42 PM

  Presenters

  • Kyle Bystrom

    • Harvard University

  Authors

  • Kyle Bystrom

    • Harvard University

  • Boris Kozinsky

    • Harvard University

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• Optimization of kinetic energy functionals for orbital-free exchange-correlation meta-GGAs.

  ORAL

  March 6, 2023, 12:42 PM – March 6, 2023, 12:54 PM

  Presenters

  • Antonio C Cancio

    • BSU
    • Ball State University

  Authors

  • Antonio C Cancio

    • BSU
    • Ball State University

  • Bishal Thapa

    • George Mason University

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• Density Functional Theory of molecular fragments: Strongly-correlated electrons in weakly-interacting fragments

  ORAL · Invited

  March 6, 2023, 12:54 PM – March 6, 2023, 1:30 PM

  Presenters

  • Adam Wasserman

    • Purdue University

  Authors

  • Adam Wasserman

    • Purdue University

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• Analysis of the Large Z Exchange Expansion of Atoms and Ions Beyond the Leading Order

  ORAL

  March 6, 2023, 1:30 PM – March 6, 2023, 1:42 PM

  Publication: Leading Correction to the Local Density Approximation for Exchange in Large-Z Atoms
  Nathan Argaman, Jeremy Redd, Antonio C. Cancio, and Kieron Burke
  Phys. Rev. Lett. 129, 153001

  Presenters

  • JEREMY J REDD

    • Utah Valley University

  Authors

  • JEREMY J REDD

    • Utah Valley University

  • Antonio C Cancio

    • BSU
    • Ball State University

  • Kieron Burke

    • University of California, Irvine

  • Nathan Argaman

    • NRCN

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• Deorbitalization of two-indicator-function meta-GGA exchange-correlation functionals

  ORAL

  March 6, 2023, 1:42 PM – March 6, 2023, 1:54 PM

  Presenters

  • Hector I Francisco Rodriguez

    • University of Florida

  Authors

  • Hector I Francisco Rodriguez

    • University of Florida

  • Samuel B Trickey

    • University of Florida

  • Antonio C Cancio

    • BSU
    • Ball State University

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• Smoothing techniques to tame Laplacian-dependent exchange-correlation functionals

  ORAL

  March 6, 2023, 1:54 PM – March 6, 2023, 2:06 PM

  Publication: Simple Functional Variable Smoothing in Orbital-free DFT
  Calculations

  Presenters

  • Samuel B Trickey

    • University of Florida

  Authors

  • Samuel B Trickey

    • University of Florida

  • Tun Sheng Tan

    • University of Florida

  • Antonio C Cancio

    • BSU
    • Ball State University

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• Reassessing the role of exact conditions in density functional theory

  ORAL

  March 6, 2023, 2:06 PM – March 6, 2023, 2:18 PM

  Presenters

  • Ryan D Pederson

    • University of California, Irvine

  Authors

  • Ryan D Pederson

    • University of California, Irvine

  • Kieron Burke

    • University of California, Irvine

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• Physics Informed Neural Nets for Prediction of KS Potentials

  ORAL

  March 6, 2023, 2:18 PM – March 6, 2023, 2:30 PM

  Presenters

  • Vincent Martinetto

    • University of California, Merced

  Authors

  • Vincent Martinetto

    • University of California, Merced

  • Attila Cangi

    • Helmholtz Zentrum Dresden-Rossendorf
    • Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-02826 Görlitz, Germany

  • Aurora Pribram-Jones

    • University of CA, Merced

  View abstract →