First-principles Modeling of Excited-state Phenomena in Materials VI: Quantum Chemistry and Non-adiabatic Dynamics
FOCUS · H20
Presentations
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Non-orthogonal configuration interaction for molecular excited states: Valence and core excitations and strong correlations
Invited
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Presenters
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Martin Head-Gordon
University of California, Berkeley, College of Chemistry, University of California, Berkeley
Authors
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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
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Presenters
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Xuelan Wen
Department of Chemistry, University of Minnesota, Twin Cities
Authors
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Xuelan Wen
Department of Chemistry, University of Minnesota, Twin Cities
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Dhabih Chulhai
Department of Chemistry, University of Minnesota, Twin Cities
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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
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Presenters
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Uliana Mordovina
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
Authors
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Uliana Mordovina
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
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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
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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)
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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
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Presenters
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Marc Dvorak
Aalto University
Authors
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Marc Dvorak
Aalto University
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Patrick Rinke
Aalto University
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Locality and Computational Reliability of Linear Response Calculations for Molecular Systems
ORAL
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Presenters
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Luigi Genovese
CEA Grenoble, INAC, CEA Grenoble
Authors
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Luigi Genovese
CEA Grenoble, INAC, CEA Grenoble
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Marco D' Alessandro
ISM, CNR
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Sticking coefficient for atoms incident upon metals within the exact factorization approach
ORAL
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Presenters
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Celso Ricardo Rêgo
Max Planck Institute for Microstructure Physics
Authors
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Celso Ricardo Rêgo
Max Planck Institute for Microstructure Physics
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Ryan Requist
Max Planck Institute for Microstructure Physics
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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
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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
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Presenters
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SUTIRTHA CHOWDHURY
Chemistry, University of Rochester
Authors
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SUTIRTHA CHOWDHURY
Chemistry, University of Rochester
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Pengfei Huo
Chemistry, University of Rochester
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Quasi-Diabatic scheme for on-the-fly quantum dynamics propagation
ORAL
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Presenters
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Arkajit Mandal
Chemistry, University of Rochester
Authors
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Arkajit Mandal
Chemistry, University of Rochester
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Pengfei Huo
Chemistry, University of Rochester
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Electronic Non-Adiabatic Dynamics: memory-dependence and electron-nuclear correlation
ORAL
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Presenters
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Ali Abedi Khaledi
Max Planck Institute for Microstructure Physics
Authors
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Ali Abedi Khaledi
Max Planck Institute for Microstructure Physics
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Optical conductivity and charge fluctuation spectroscopy in the time domain
ORAL
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Presenters
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Alexander Kemper
North Carolina State University, Department of Physics, North Carolina State University, Physics, North Carolina State University
Authors
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Alexander Kemper
North Carolina State University, Department of Physics, North Carolina State University, Physics, North Carolina State University
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Ankit Kumar
North Carolina State University
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Ab initio study of photo-induced phase transitions
ORAL
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Presenters
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Chao Lian
University of California, Riverside
Authors
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Chao Lian
University of California, Riverside
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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
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Presenters
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Omololu Akin-Ojo
University of Rwanda, East Africa Institute for Fundamental Research (EAIFR)
Authors
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Ezekiel Oyeniyi
Dept. of Physics, University of Ibadan, NIGERIA
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Omololu Akin-Ojo
University of Rwanda, East Africa Institute for Fundamental Research (EAIFR)
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