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Density Functional Theory and Beyond VII

FOCUS · W01 · ID: 48283

Presentations

  • Steady-State Density Functional Theory for Correlated Quantum Transport and Spectral Functions

    ORAL · Invited

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    Publication: 1) "Mott Metal-Insulator Transition from Steady-State Density Functional Theory",<br> David Jacob, Gianluca Stefanucci and Stefan Kurth<br> Physical Review Letters 125, 216401 (2020).<br>2) "Nonequilibrium Spectral Functions from Multiterminal Steady-State Density Functional Theory",<br> Stefan Kurth, David Jacob, Nahual Sobrino and Gianluca Stefanucci<br> Physical Review B 100, 085114 (2019).<br>3) "Many-Body Spectral Functions from Steady State Density Functional Theory"<br> David Jacob and Stefan Kurth<br> Nano Letters 18, 2086 (2018)<br>4) "Nonequilibrium Anderson Model Made Simple with Density Functional Theory",<br> Stefan Kurth and Gianluca Stefanucci<br> Physical Review B 94, 241103(R) (2016).<br> 5) "Steady-State Density Functional Theory for Finite Bias Conductances",<br> Gianluca Stefanucci and Stefan Kurth<br> Nano Letters 15, 8020 (2015).

    Presenters

    • Gianluca Stefanucci

      University of Rome Tor Vergata, Univ of Roma

    Authors

    • Gianluca Stefanucci

      University of Rome Tor Vergata, Univ of Roma

    • David Jacob

      Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Departamento Polímeros y Materiales Avanzados:Física, Química y Tecnología, Universidad del

    • Stefan Kurth

      Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Departamento Polímeros y Materiales Avanzados:Física, Química y Tecnología, Universidad del

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  • Modelling the plateaus in the Kohn-Sham and Pauli potentials

    ORAL

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    Publication: E. Kraisler and A. Schild, Discontinuous behavior of the Pauli potential in density functional theory<br>as a function of the electron number, Phys. Rev. Research 2, 013159 (2020)<br><br>Jakub Kocák, Eli Kraisler, and Axel Schild, Charge-Transfer Steps in Density Functional Theory from the Perspective of the Exact Electron Factorization, J. Phys. Chem. Lett. 12, 3204 (2021)<br><br>N. E. Rahat, A. Schild and E. Kraisler, Plateaus in the potentials of density-functional theory: analytical derivation, in preparation.

    Presenters

    • Eli Kraisler

      Hebrew University of Jerusalem, Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

    Authors

    • Eli Kraisler

      Hebrew University of Jerusalem, Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

    • Axel Schild

      Laboratorium für Physikalische Chemie, ETH Zürich, Switzerland

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  • The Exponential Ansatz in the Context of Density Functional Theory: Elimination of Fractional Charges and Implications for Optical Excitations

    ORAL

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    Publication: MA Mosquera, Density Functional Calculations Based on the Exponential Ansatz, Journal of Physical Chemistry A, Article ASAP, 2021, DOI: 10.1021/acs.jpca.1c07113

    Presenters

    • Martin A Mosquera

      Montana State University, University of Montanna

    Authors

    • Martin A Mosquera

      Montana State University, University of Montanna

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  • First principles binding energy evaluation of host-guest inclusion complexes

    ORAL

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    Publication: [1] K. Oqmhula , K. Hongo , R. Maezono , T. Ichibha, ACS Omega 5 19371-19376 (2020).

    Presenters

    • Kenji Oqmhula

      School of Information Science, JAIST

    Authors

    • Kenji Oqmhula

      School of Information Science, JAIST

    • Kenta Hongo

      Research Center for Advanced Computing Infrastructure, JAIST, Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan, Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan.

    • Ryo Maezono

      School of Information Science, JAIST, School of Information Science, JAIST, Nomi, Ishikawa, Japan, School of Information Science, JAIST, Nomi, Ishikawa, Japan.

    • Tom Ichibha

      Oak Ridge National Lab, School of Information Science, JAIST

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  • Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs

    ORAL

    –

    Presenters

    • Yutaka Nikaido

      School of Information Science, JAIST, Nomi, Ishikawa, Japan.

    Authors

    • Yutaka Nikaido

      School of Information Science, JAIST, Nomi, Ishikawa, Japan.

    • Tom Ichibha

      Oak Ridge National Lab, School of Information Science, JAIST

    • Kenta Hongo

      Research Center for Advanced Computing Infrastructure, JAIST, Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan, Research Center for Advanced Computing Infrastructure, JAIST, Nomi, Ishikawa, Japan.

    • Fernando A Reboredo

      Oak Ridge National Lab

    • Ryo Maezono

      School of Information Science, JAIST, School of Information Science, JAIST, Nomi, Ishikawa, Japan, School of Information Science, JAIST, Nomi, Ishikawa, Japan.

    • Kousuke Nakano

      1. International School for Advanced Studies 2. School of Information Science, JAIST, School of Information Science, JAIST, School of Information Science, JAIST, Nomi, Ishikawa, Japan., Condensed matter theory, SISSA

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