First-Principles Modeling of Excited-State Phenomena in Materials VIII: TDDFT and Nonadiabatic Dynamics

Presentations

• Heterogeneous proton-coupled electron transfer at nanoparticle and electrode interfaces

  Invited

  March 4, 2020, 2:30 PM – March 4, 2020, 3:06 PM

  Presenters

  • Sharon Hammes-Schiffer

    • Yale University

  Authors

  • Sharon Hammes-Schiffer

    • Yale University

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• Excitation Dynamics in Water under Proton Irradiation: Time-dependent Maximally-Localized Wannier Function Approach

  ORAL

  March 4, 2020, 3:06 PM – March 4, 2020, 3:18 PM

  Presenters

  • Chris Shepard

    • Univ of NC - Chapel Hill

  Authors

  • Chris Shepard

    • Univ of NC - Chapel Hill

  • Dillon C Yost

    • Univ of NC - Chapel Hill

  • Yi Yao

    • Univ of NC - Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • Univ of NC - Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

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• Time-dependent exciton wave functions from TDDFT

  ORAL

  March 4, 2020, 3:18 PM – March 4, 2020, 3:30 PM

  Presenters

  • Jared R. Williams

    • Physics and Astronomy, Univ of Missouri - Columbia

  Authors

  • Jared R. Williams

    • Physics and Astronomy, Univ of Missouri - Columbia

  • Carsten A. Ullrich

    • Univ of Missouri - Columbia
    • Physics and Astronomy, Univ of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

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• Transient X-ray absorption spectra in solids from generalized Kohn-Sham real-time TDDFT.

  ORAL

  March 4, 2020, 3:30 PM – March 4, 2020, 3:42 PM

  Presenters

  • Sri Chaitanya Das Pemmaraju

    • SLAC
    • SLAC - Natl Accelerator Lab

  Authors

  • Sri Chaitanya Das Pemmaraju

    • SLAC
    • SLAC - Natl Accelerator Lab

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• TD-DFT without wavefunctions

  ORAL

  March 4, 2020, 3:42 PM – March 4, 2020, 3:54 PM

  Presenters

  • Kaili Jiang

    • Rutgers University, Newark

  Authors

  • Kaili Jiang

    • Rutgers University, Newark

  • Xuecheng Shao

    • Rutgers University, Newark
    • Chemistry / Physics, Rutgers University-Newark

  • Michele Pavanello

    • Rutgers University, Newark
    • Chemistry / Physics, Rutgers University-Newark
    • Department of Chemistry &Department of Physics, Rutgers University,Newark

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• Pre-equilibrium stopping power mechanisms in proton-irradiated aluminum sheets

  ORAL

  March 4, 2020, 3:54 PM – March 4, 2020, 4:06 PM

  Presenters

  • Alina Kononov

    • University of Illinois at Urbana-Champaign

  Authors

  • Alina Kononov

    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign

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• Quantitative electronic stopping power from localized basis set

  ORAL

  March 4, 2020, 4:06 PM – March 4, 2020, 4:18 PM

  Presenters

  • Ivan Maliyov

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  Authors

  • Ivan Maliyov

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  • Xixi Qi

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  • Jean-Paul Crocombette

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  • Fabien Bruneval

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

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• New Simulation Method for Temperature Dependent Magnetic Circular Dichroism with Non-Perturbative Treatment of Magnetic Field

  ORAL

  March 4, 2020, 4:18 PM – March 4, 2020, 4:30 PM

  Presenters

  • Shichao Sun

    • University of Washington

  Authors

  • Shichao Sun

    • University of Washington

  • Xiaosong Li

    • University of Washington

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• Polarization dependence of optical excitations in anisotropic metal/insulator heterostructures

  ORAL

  March 4, 2020, 4:30 PM – March 4, 2020, 4:42 PM

  Presenters

  • Rossitza Pentcheva

    • Department of Physics, University of Duisburg-Essen
    • Department of Physics and Center for Nanointegration (CENIDE), University of Duisburg-Essen, 47057 Duisburg, Germany
    • Universität Duisburg-Essen

  Authors

  • Markus Ernst Gruner

    • Department of Physics, University of Duisburg-Essen
    • Universität Duisburg-Essen

  • Rossitza Pentcheva

    • Department of Physics, University of Duisburg-Essen
    • Department of Physics and Center for Nanointegration (CENIDE), University of Duisburg-Essen, 47057 Duisburg, Germany
    • Universität Duisburg-Essen

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• Dissociation Path Competition of Radiolysis-Ionization induced Molecule Damage under Electron Beam Illumination

  ORAL

  March 4, 2020, 4:42 PM – March 4, 2020, 4:54 PM

  Presenters

  • Shiyou Chen

    • East China Normal University

  Authors

  • Zenghua Cai

    • East China Normal University

  • Shiyou Chen

    • East China Normal University

  • Lin-Wang Wang

    • Materials Science Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

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• Generalized nanoquanta exchange-correlation kernel and nonhydrogenic Rydberg series of excitonic binding energies in monolayer WS₂

  ORAL

  March 4, 2020, 4:54 PM – March 4, 2020, 5:06 PM

  Presenters

  • Volodymyr Turkowski

    • Department of Physics, University of Central Florida, Orlando, FL 32816
    • Physics, Univ of Central Florida
    • Univ of Central Florida

  Authors

  • Volodymyr Turkowski

    • Department of Physics, University of Central Florida, Orlando, FL 32816
    • Physics, Univ of Central Florida
    • Univ of Central Florida

  • Jose Mario Galicia-Hernandez

    • Department of Physics, University of Central Florida, Orlando, FL 32816

  • Gregorio Hernandez-Cocoletzi

    • Instituto de Fisica Ing. Luis Rivera Terrazas, Benemerita Universidad Autonoma de Puebla, Puebla 72550, Mexico

  • Talat S. Rahman

    • Univ of Central Florida
    • Univeristy of Central Florida
    • Department of Physics, University of Central Florida, Orlando, FL 32816
    • Department of Physics, University of Central Florida
    • Physics, Univ of Central Florida

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