First-principles Modeling of Excited-state Phenomena in Materials VI: Quantum Chemistry and Non-adiabatic Dynamics

Presentations

• Non-orthogonal configuration interaction for molecular excited states: Valence and core excitations and strong correlations

  Invited

  March 5, 2019, 2:30 PM – March 5, 2019, 3:06 PM

  Presenters

  • Martin Head-Gordon

    • University of California, Berkeley
    • College of Chemistry, University of California, Berkeley

  Authors

  • Martin Head-Gordon

    • University of California, Berkeley
    • College of Chemistry, University of California, Berkeley

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• Quantum embedding for excited states in molecular and periodic systems

  ORAL

  March 5, 2019, 3:06 PM – March 5, 2019, 3:18 PM

  Presenters

  • Xuelan Wen

    • Department of Chemistry, University of Minnesota, Twin Cities

  Authors

  • Xuelan Wen

    • Department of Chemistry, University of Minnesota, Twin Cities

  • Dhabih Chulhai

    • Department of Chemistry, University of Minnesota, Twin Cities

  • Jason Goodpaster

    • Department of Chemistry, University of Minnesota, Twin Cities
    • University of Minnesota

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• Coupled cluster theory for coupled electron-photon systems

  ORAL

  March 5, 2019, 3:18 PM – March 5, 2019, 3:30 PM

  Presenters

  • Uliana Mordovina

    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

  Authors

  • Uliana Mordovina

    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

  • Heiko Appel

    • Max-Planck Institute for the structure and dynamics of matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
    • Max Planck Institute for the Structure and Dynamics of Matter

  • Angel Rubio

    • Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science
    • Max-Planck Institute for the structure and dynamics of matter
    • Max Planck Inst Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Universidad del País Vasco UPV/EHU and Max Planck Institute for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter (MPSD)

  • Frederik R. Manby

    • Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK

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• A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with <i>GW</i>/BSE

  ORAL

  March 5, 2019, 3:30 PM – March 5, 2019, 3:42 PM

  Presenters

  • Marc Dvorak

    • Aalto University

  Authors

  • Marc Dvorak

    • Aalto University

  • Patrick Rinke

    • Aalto University

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• Locality and Computational Reliability of Linear Response Calculations for Molecular Systems

  ORAL

  March 5, 2019, 3:42 PM – March 5, 2019, 3:54 PM

  Presenters

  • Luigi Genovese

    • CEA Grenoble
    • INAC, CEA Grenoble

  Authors

  • Luigi Genovese

    • CEA Grenoble
    • INAC, CEA Grenoble

  • Marco D' Alessandro

    • ISM, CNR

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• Sticking coefficient for atoms incident upon metals within the exact factorization approach

  ORAL

  March 5, 2019, 3:54 PM – March 5, 2019, 4:06 PM

  Presenters

  • Celso Ricardo Rêgo

    • Max Planck Institute for Microstructure Physics

  Authors

  • Celso Ricardo Rêgo

    • Max Planck Institute for Microstructure Physics

  • Ryan Requist

    • Max Planck Institute for Microstructure Physics

  • Luiz Oliveira

    • Sao Carlos Institute of Physics, University of Sao Paulo
    • São Carlos Institute of Physics, University of São Paulo
    • Sao Carlos Institute of Physics at the University of Sao Paulo

  • Eberhard K U Gross

    • Max Planck Institute for Microstructure Physics

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• Coherent State Mapping Ring Polymer Molecular Dynamics for Nonadiabatic Quantum Propagations

  ORAL

  March 5, 2019, 4:06 PM – March 5, 2019, 4:18 PM

  Presenters

  • SUTIRTHA CHOWDHURY

    • Chemistry, University of Rochester

  Authors

  • SUTIRTHA CHOWDHURY

    • Chemistry, University of Rochester

  • Pengfei Huo

    • Chemistry, University of Rochester

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• Quasi-Diabatic scheme for on-the-fly quantum dynamics propagation

  ORAL

  March 5, 2019, 4:18 PM – March 5, 2019, 4:30 PM

  Presenters

  • Arkajit Mandal

    • Chemistry, University of Rochester

  Authors

  • Arkajit Mandal

    • Chemistry, University of Rochester

  • Pengfei Huo

    • Chemistry, University of Rochester

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• Electronic Non-Adiabatic Dynamics: memory-dependence and electron-nuclear correlation

  ORAL

  March 5, 2019, 4:30 PM – March 5, 2019, 4:42 PM

  Presenters

  • Ali Abedi Khaledi

    • Max Planck Institute for Microstructure Physics

  Authors

  • Ali Abedi Khaledi

    • Max Planck Institute for Microstructure Physics

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• Optical conductivity and charge fluctuation spectroscopy in the time domain

  ORAL

  March 5, 2019, 4:42 PM – March 5, 2019, 4:54 PM

  Presenters

  • Alexander Kemper

    • North Carolina State University
    • Department of Physics, North Carolina State University
    • Physics, North Carolina State University

  Authors

  • Alexander Kemper

    • North Carolina State University
    • Department of Physics, North Carolina State University
    • Physics, North Carolina State University

  • Ankit Kumar

    • North Carolina State University

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• Ab initio study of photo-induced phase transitions

  ORAL

  March 5, 2019, 4:54 PM – March 5, 2019, 5:06 PM

  Presenters

  • Chao Lian

    • University of California, Riverside

  Authors

  • Chao Lian

    • University of California, Riverside

  • Bryan M Wong

    • CEE, University of California, Riverside
    • University of California, Riverside

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• Modeling Excitation Energies of Quantum Dots based on First Principles Data

  ORAL

  March 5, 2019, 5:06 PM – March 5, 2019, 5:18 PM

  Presenters

  • Omololu Akin-Ojo

    • University of Rwanda, East Africa Institute for Fundamental Research (EAIFR)

  Authors

  • Ezekiel Oyeniyi

    • Dept. of Physics, University of Ibadan, NIGERIA

  • Omololu Akin-Ojo

    • University of Rwanda, East Africa Institute for Fundamental Research (EAIFR)

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