DFT and Beyond III

FOCUS · D58 · ID: 353729

Presentations

  • The Connector Theory Approach: Principles and Development of New Density Functionals

    Invited

    –

    Presenters

    • Lucia Reining

      LSI, CNRS-Ecole Polytechnique, Palaiseau

    Authors

    • Lucia Reining

      LSI, CNRS-Ecole Polytechnique, Palaiseau

    • Ayoub Aouina

      LSI, Ecole Polytechnique, Palaiseau

    • Marco Vanzini

      EPFL

    • Martin Panholzer

      LSI, Ecole Polytechnique, Palaiseau

    • Jack Wetherell

      LSI, CNRS-Ecole Polytechnique, Palaiseau

    • Matteo Gatti

      LSI, CNRS, Ecole Polytechnique, LSI, CNRS-Ecole Polytechnique, Palaiseau

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  • Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation.

    ORAL

    –

    Presenters

    • Dmitry Gulevich

      ITMO University

    Authors

    • Dmitry Gulevich

      ITMO University

    • Yaroslav V. Zhumagulov

      ITMO University

    • Alexei V. Vagov

      Institute for Theoretical Physics III, University of Bayreuth, ITMO University; University of Bayreuth

    • Ilya V. Tokatly

      University of the Basque Country

    • Vasili Perebeinos

      State Univ of NY - Buffalo, Electrical Engineering, University at Buffalo, University at Buffalo, University of Buffalo

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  • Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory

    ORAL

    –

    Presenters

    • Vidushi Sharma

      Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

    Authors

    • Vidushi Sharma

      Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

    • Marivi Fernandez Serra

      State Univ of NY - Stony Brook, Physics & Astronomy, Stony Brook University, Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

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  • Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory

    ORAL

    –

    Presenters

    • Adrienn Ruzsinszky

      Physics, Temple University

    Authors

    • Adrienn Ruzsinszky

      Physics, Temple University

    • Bimal Neupane

      Physics, Temple University

    • Shiqi Ruan

      Physics, Temple University

    • Santosh Adhikari

      Temple Univ, Physics, Temple University

    • Santosh Neupane

      Temple Univ, Physics, Temple University

    • Niraj K. Nepal

      Physics, Temple University

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  • Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields.

    ORAL

    –

    Presenters

    • Thomas Linker

      Collaboratory for Advanced Computing and Simulations, University of Southern California

    Authors

    • Thomas Linker

      Collaboratory for Advanced Computing and Simulations, University of Southern California

    • Subodh Tiwari

      Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

    • Hiroyuki Kumazoe

      Department of Physics, Kumamoto University

    • Shogo Fukushima

      Kumamoto University, Department of Physics, Kumamoto University

    • Rajiv Kalia

      Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

    • Aiichiro Nakano

      Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

    • Ramamurthy Ramprasad

      Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology, Department of Material Science and Technology, Georgia Tech, Materials Science and Engineering, Georgia Institute of Technology

    • Fuyuki Shimojo

      Department of Physics, Kumamoto University, Kumamoto University

    • Priya Vashishta

      Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Univ of Southern California, University of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

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  • Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei

    ORAL

    –

    Presenters

    • Kevin Lively

      Max Planck Inst Structure & Dynamics of Matter

    Authors

    • Kevin Lively

      Max Planck Inst Structure & Dynamics of Matter

    • Guillermo Albareda

      Max Planck Inst Structure & Dynamics of Matter

    • Aaron Kelly

      Chemistry, Dalhousie University, Theory, Max Planck Institute for the Structure & Dynamics of Matter

    • Shunsuke Sato

      Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Physics, University of Tsukuba

    • Angel Rubio

      Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Center for Computational Quantum Physics (CCQ), The Flatiron Institute, Max Planck Institute for Structure and Dynamics of Matter, Department of Physics, Columbia University, New York, New York 10027, USA, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany, Max Planck Institute for the Structure and Dynamics of Matter, Structure and Dynamics of Matter, Max Planck Institute, Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany, Max Planck Inst Structure & Dynamics of Matter, Max Planck Institue for the Structure and Dynamics of Matter, Theory, Max Planck Institute for the Structure & Dynamics of Matter

    View abstract →