Density Functional Theory and Beyond VI

Presentations

• What does it take to run orbital-free (TD)DFT and embedding simulations? And what do we get from them?

  ORAL · Invited

  March 17, 2022, 12:30 PM – March 17, 2022, 1:06 PM

  Presenters

  • Michele Pavanello

    Rutgers University, Newark

  Authors

  • Michele Pavanello

    Rutgers University, Newark

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• Nonlocal and Nonadiabatic Time-dependent Pauli Potential

  ORAL

  March 17, 2022, 1:06 PM – March 17, 2022, 1:18 PM

  Publication: K. Jiang and M. Pavanello, Physical Review B 103, 10.1103/phys-revb.103.245102 (2021).<br>K. Jiang, X. Shao and M. Pavanello, arXiv:2108.07870 (2021).

  Presenters

  • Kaili Jiang

    Rutgers University - Newark

  Authors

  • Kaili Jiang

    Rutgers University - Newark

  • Xuecheng Shao

    Rutgers University, Newark, Rutgers University - Newark

  • Michele Pavanello

    Rutgers University, Newark

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• Investigation of cusps and steps in the non-additive kinetic potential functional V^nadfrom analytic inversion

  ORAL

  March 17, 2022, 1:18 PM – March 17, 2022, 1:30 PM

  Presenters

  • Mojdeh Banafsheh

    University of California, Merced

  Authors

  • Tim Gould

    Griffith University

  • Leeor Kronik

    Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • David A Strubbe

    University of California, Merced

  • Mojdeh Banafsheh

    University of California, Merced

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• Consistent deorbitalization and new deorbitalizers for meta-GGA exchange-correlation functionals

  ORAL

  March 17, 2022, 1:30 PM – March 17, 2022, 1:42 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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• Two-Orbital Approximation for Partition Density Functional Theory

  ORAL

  March 17, 2022, 1:42 PM – March 17, 2022, 1:54 PM

  Presenters

  • Victor Hugo Gonzalez Chavez

    Purdue University

  Authors

  • Victor Hugo Gonzalez Chavez

    Purdue University

  • Yan Oueis

    Western University

  • Adam Wasserman

    Department of Chemistry, Purdue University, Purdue University, Purdue

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• Deriving Corrections to the 1D TF Kinetic Energy Functional: The first step towards a systematic DFT

  ORAL

  March 17, 2022, 1:54 PM – March 17, 2022, 2:06 PM

  Publication: Forthcoming book chapter: Semiclassics: The hidden theory behind the success of DFT<br> arXiv:2105.04384, Pavel Okun and Kieron Burke, (2021).

  Presenters

  • Pavel Okun

    University of California, Irvine

  Authors

  • Pavel Okun

    University of California, Irvine

  • Kieron Burke

    University of California, Irvine

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• Suppressing exchange-correlation errors through a Generalized Overlap Approximation in Partition-DFT

  ORAL

  March 17, 2022, 2:06 PM – March 17, 2022, 2:18 PM

  Presenters

  • Yuming Shi

    Department of Physics and Astronomy, Purdue University

  Authors

  • Yuming Shi

    Department of Physics and Astronomy, Purdue University

  • Adam Wasserman

    Department of Chemistry, Purdue University, Purdue University, Purdue

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

  ORAL

  March 17, 2022, 2:18 PM – March 17, 2022, 2:30 PM

  Presenters

  • Akinfolarin Akinola

    Ball State University

  Authors

  • Antonio C Cancio

    BSU, Ball State University

  • Akinfolarin Akinola

    Ball State University

  • Brielle Shope

    University of Virginia

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

  ORAL

  March 17, 2022, 2:30 PM – March 17, 2022, 2:42 PM

  Presenters

  • Antonio C Cancio

    BSU, Ball State University

  Authors

  • Antonio C Cancio

    BSU, Ball State University

  • Bishal Thapa

    George Mason University

  View abstract →