Density Functional Theory in Chemical Physics: Time-dependent DFT, Ensembles and Thermal DFT

Presentations

• Simulating Attochemistry using Time-Dependent Density Functional Theory

  ORAL · Invited

  March 4, 2024, 4:00 PM – March 4, 2024, 4:36 PM

  Publication: L. Kurkowski, A. Sissay, M. Yang, and K. Lopata, "Probing attosecond band dynamics in diamond and silica with transient absorption spectroscopy", draft manuscript (2023).

  Presenters

  • Kenneth Lopata

    Louisiana State University

  Authors

  • Aderonke S Folorunso

    Louisiana State University

  • Mengqi Yang

    Louisiana State University

  • Lucas M Kurkowski

    Louisiana State Univeristy

  • Francois Mauger

    Louisiana State University

  • Kyle A Hamer

    Louisiana State University

  • Denawakage D Jayasinghe

    Louisiana State University

  • Mette B Gaarde

    LOUISIANA STATE UNIVERSITY, Louisiana State University

  • Kenneth J Schafer

    Louisiana State University

  • Kenneth Lopata

    Louisiana State University

  View abstract →

• Real time TDDFT study of electron induced chemical reactions in polymers

  ORAL

  March 4, 2024, 4:36 PM – March 4, 2024, 4:48 PM

  Presenters

  • Xiuyao Lang

    University of Texas at Dallas

  Authors

  • Xiuyao Lang

    University of Texas at Dallas

  • Roberto C Longo

    Tokyo Electron

  • Peter L Ventzek

    Tokyo Electron

  • Kyeongjae Cho

    University of Texas at Dallas

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• Excitations and quasi-excitations in jellium, and excitations in quantum materials with linear response time dependent density functional theory

  ORAL

  March 4, 2024, 4:48 PM – March 4, 2024, 5:00 PM

  Presenters

  • Adrienn Ruzsinszky

    Tulane University

  Authors

  • Adrienn Ruzsinszky

    Tulane University

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• Optic property calculations of 1T-TiSe2 under CDW transition

  ORAL

  March 4, 2024, 5:00 PM – March 4, 2024, 5:12 PM

  Presenters

  • Hong Tang

    Tulane University

  Authors

  • Hong Tang

    Tulane University

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• Implementation of Time-dependent Hartree-Fock in the real-space Octopus code

  ORAL

  March 4, 2024, 5:12 PM – March 4, 2024, 5:24 PM

  Presenters

  • Uday Panta

    University of California, Merced

  Authors

  • Uday Panta

    University of California, Merced

  • David A Strubbe

    University of California, Merced

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• Development of constrained multicomponent time-dependent density functional theory for incorporation of nuclear quantum effects in electronic excited state calculations

  ORAL

  March 4, 2024, 5:24 PM – March 4, 2024, 5:36 PM

  Presenters

  • Yiwen Wang

    University of Wisconsin-Madison

  Authors

  • Yiwen Wang

    University of Wisconsin-Madison

  • Yang Yang

    Wisconsin, University of Wisconsin - Madison

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• Photocatalytic water splitting from Koopmans spectral functionals: The case of $TiO_2$ polymorphs

  ORAL

  March 4, 2024, 5:36 PM – March 4, 2024, 5:48 PM

  Publication: M. Stojkovic , E. Linscott and N. Marzari " Photocatalytic water splitting from Koopmans spectral functionals: The case of $TiO_2$ polymorphs"

  Presenters

  • Marija R Stojkovic

    Ecole Polytechnique Federale de Lausanne

  Authors

  • Marija R Stojkovic

    Ecole Polytechnique Federale de Lausanne

  • Edward Linscott

    Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, EPFL, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

  View abstract →

• Adiabatic connections for exact and approximate thermal density functional theory

  ORAL · Invited

  March 4, 2024, 5:48 PM – March 4, 2024, 6:24 PM

  Presenters

  • Aurora Pribram-Jones

    University of California, Merced, University of CA, Merced

  Authors

  • Aurora Pribram-Jones

    University of California, Merced, University of CA, Merced

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• Using the generalized thermal adiabatic connection to analyze and build exchange-correlation free energy approximations

  ORAL

  March 4, 2024, 6:24 PM – March 4, 2024, 6:36 PM

  Presenters

  • Brittany P Harding

    University of California, Merced

  Authors

  • Brittany P Harding

    University of California, Merced

  • Zachary N Mauri

    Stanford University

  • Vera Xie

    University of California, Merced

  • Aurora Pribram-Jones

    University of California, Merced, University of CA, Merced

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• Exchange-correlation energy from model Green's functions: A unified formalism for Green's functions using density functional theory

  ORAL

  March 4, 2024, 6:36 PM – March 4, 2024, 6:48 PM

  Presenters

  • Steven Crisostomo

    University of California, Irvine

  Authors

  • Steven Crisostomo

    University of California, Irvine

  • E.K.U. Gross

    Hebrew University of Jerusalem

  • Kieron Burke

    University of California, Irvine

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• Perturbative ensemble density functional theory applied to charge transfer excitations

  ORAL

  March 4, 2024, 6:48 PM – March 4, 2024, 7:00 PM

  Presenters

  • Gil Amoyal

    Weizmann Institute

  Authors

  • Tim Gould

    Griffith University

  • Leeor Kronik

    Weizmann Institute of Science

  • Gil Amoyal

    Weizmann Institute

  View abstract →