First-principles Modeling of Excited-State Phenomena in Materials V: Density Functional Theory for Excited States

FOCUS · F29

Presentations

  • Koopmans-compliant Spectral Functionals for Extended Systems

    ORAL

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    Presenters

    • Nicola Marzari

      STI IMX THEOS , École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials, EPFL

    Authors

    • Nicola Marzari

      STI IMX THEOS , École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials, EPFL

    • Linh Ngoc Nguyen

      Institute for Molecular Engineering, University of Chicago

    • Nicola Colonna

      Theory and Simulation of Materials, EPFL

    • Andrea Ferretti

      Univ of Modena & Reggio Emilia

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  • A Unified Treatment of Single and Double Electronic Excitations and Corresponding Delocalization Lengths in pi-conjugated Materials

    ORAL

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    Presenters

    • Du Zhang

      Chemistry, Duke University

    Authors

    • Christopher Sutton

      Fritz Haber Institute of the Max Planck Society, Theory , Fritz-Haber Institute, Chemistry, Duke University, Theory Department, Fritz Haber Institute

    • Yang Yang

      Chemistry, Duke University

    • Du Zhang

      Chemistry, Duke University

    • Weitao Yang

      Chemistry, Duke University, Duke Univ, Department of Chemistry and Department of Physics, Duke Univ

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  • Multiple Exciton Generation in Chiral Single-Walled Carbon Nanotubes and Silicon Nanowires: DFT-Based Study Including Competition Between Carrier Multiplication and Phonon-Mediated Relaxation

    ORAL

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    Presenters

    • Deyan Mihaylov

      North Dakota State Univ

    Authors

    • Deyan Mihaylov

      North Dakota State Univ

    • Andrei Kryjevski

      North Dakota State Univ

    • Svetlana Kilina

      Chemistry & Biochemistry, North Dakota State Univ, North Dakota State Univ

    • Dimitri Kilin

      North Dakota State Univ

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  • Excitonic DFT: An Efficient and Flexible Constrained DFT Approach for Simulating Neutral Excitations in Isolated and Periodic Systems

    ORAL

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    Presenters

    • Subhayan Roychoudhury

      School of Physics, AMBER and CRANN Institute, Trinity College Dublin

    Authors

    • Subhayan Roychoudhury

      School of Physics, AMBER and CRANN Institute, Trinity College Dublin

    • Stefano Sanvito

      Trinity College Dublin, AMBER and CRANN Institute, Trinity College, School of Physics, AMBER and CRANN Institute, Trinity College Dublin, School of Physics, CRANN and AMBER, Trinity College

    • David O'Regan

      School of Physics, AMBER and CRANN Institute, Trinity College Dublin

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  • Electron-Defect Scattering from First-Principles Calculations

    ORAL

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    Presenters

    • I-Te Lu

      Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    Authors

    • I-Te Lu

      Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    • Jin-Jian Zhou

      Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech, Applied Physics and Materials Science, California Institute of Technology

    • Luis Agapito

      Caltech, Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    • Marco Bernardi

      Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, California Institute of Technology, Department of Applied Physics and Materials Science, Steele Laboratory, California Institute of Technology, Applied Physics and Materials Science, Caltech

    View abstract →

  • Non-Radiative Recombination at Dynamic Shallow Level

    ORAL

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    Presenters

    • Junhyeok Bang

      Korea Bacis Science Institute

    Authors

    • Junhyeok Bang

      Korea Bacis Science Institute

    • Sheng Meng

      Chinese Academy of Sciences, Institute of Physics, Chinese Academy of Sciences

    • Shengbai Zhang

      Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Rensselaer Polytechnic Institute, Physics, Rensselaer Polytechnic Institute, Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute

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  • The Auger process from time dependent density matrix evolution in the GKBA

    ORAL

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    Presenters

    • Fabio Covito

      Max Planck Inst Structure & Dynamics of Matter, Max Planck Institute for the Structure and Dynamics of Matter

    Authors

    • Fabio Covito

      Max Planck Inst Structure & Dynamics of Matter, Max Planck Institute for the Structure and Dynamics of Matter

    • Enrico Perfetto

      Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Universita di Roma Tor Vergata

    • Gianluca Stefanucci

      Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Universita di Roma Tor Vergata

    • Angel Rubio

      Max Planck Inst Structure & Dynamics of Matter, Theory, Max Planck Inst Structure & Dynamics of Matter, University of the Basque Country, Theory department, Max Planck Institute for the Structure and Dynamics of Matter, Universidad del Pais Vasco, Strc Dyn of Matt, Max Plank Insititute, Theory, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Institute for the Structure and Dynamics of Matter

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  • Auger Recombination From First-principles in Group-III Nitride Alloys

    ORAL

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    Presenters

    • Andrew McAllister

      University of Michigan

    Authors

    • Andrew McAllister

      University of Michigan

    • Dylan Bayerl

      University of Michigan

    • Christina Jones

      University of Michigan

    • Emmanouil Kioupakis

      Materials Science & Engineering, Univ of Michigan - Ann Arbor, Materials Science and Engineering, University of Michigan, University of Michigan, Univ of Michigan - Ann Arbor, University of Michigan - Ann Arbor

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  • Unconventional multiple plasmons generation in Oxygen-rich Strontium Niobate mediated by Local Field Effects

    ORAL

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    Presenters

    • Tao Zhu

      Department of Physics, National University of Singapore

    Authors

    • Tao Zhu

      Department of Physics, National University of Singapore

    • Paolo Trevisanutto

      Graphene Research Centre and CA2DM

    • Teguh Asmara

      Singapore Synchrotron Light Source

    • Yuan Feng

      Physics, Natl Univ of Singapore, Department of Physics & NUSNNI-NanoCore, Natl Univ of Singapore, Department of Physics, National University of Singapore

    • Andrivo Rusydi

      Natl Univ of Singapore, Physics, National University of Singapore, Singapore Synchrotron Light Source, Department of Physics, National University of Singapore

    View abstract →

  • Time-resolved X-ray Spectroscopy in One-dimensional Strongly Correlated Systems

    ORAL

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    Presenters

    • Chen-Yen Lai

      Los Alamos National Laboratory, Los Alamos Natl Lab

    Authors

    • Chen-Yen Lai

      Los Alamos National Laboratory, Los Alamos Natl Lab

    • Jian-Xin Zhu

      Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos National Laboratory, Los Alamos National Laboratory, Theoretical Division, Theoretical Division, Los Alamos National Laboratory, Los Alamos Natl Lab

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