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, 4:30 PM – March 4, 2020, 5:06 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, 5:06 PM – March 4, 2020, 5:18 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, 5:18 PM – March 4, 2020, 5:30 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, 5:30 PM – March 4, 2020, 5:42 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, 5:42 PM – March 4, 2020, 5:54 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, 5:54 PM – March 4, 2020, 6:06 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, 6:06 PM – March 4, 2020, 6:18 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, 6:18 PM – March 4, 2020, 6:30 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, 6:30 PM – March 4, 2020, 6:42 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, 6:42 PM – March 4, 2020, 6:54 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, 6:54 PM – March 4, 2020, 7:06 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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