First-principles Modeling of Excited-State Phenomena in Materials V: Density Functional Theory for Excited States
FOCUS · F29 ·
Presentations
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Multiconfiguration Pair-Density Functional Theory for Excited-States in Molecules and Materials
Invited
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Presenters
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Laura Gagliardi
- Univ of Minn - Minneapolis
- University of Minnesota
Authors
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Laura Gagliardi
- Univ of Minn - Minneapolis
- University of Minnesota
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Donald Truhlar
- Chemistry, University of Minnesota
- Univ of Minnesota - Twin Cities
- Univ of Minn - Minneapolis
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Koopmans-compliant Spectral Functionals for Extended Systems
ORAL
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Presenters
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Nicola Marzari
- STI IMX THEOS , École Polytechnique Fédérale de Lausanne
- Theory and Simulation of Materials, EPFL
Authors
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Nicola Marzari
- STI IMX THEOS , École Polytechnique Fédérale de Lausanne
- Theory and Simulation of Materials, EPFL
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Linh Ngoc Nguyen
- Institute for Molecular Engineering, University of Chicago
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Nicola Colonna
- Theory and Simulation of Materials, EPFL
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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
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Du Zhang
- Chemistry, Duke University
Authors
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Christopher Sutton
- Fritz Haber Institute of the Max Planck Society
- Theory , Fritz-Haber Institute
- Chemistry, Duke University
- Theory Department, Fritz Haber Institute
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Yang Yang
- Chemistry, Duke University
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Du Zhang
- Chemistry, Duke University
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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
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Deyan Mihaylov
- North Dakota State Univ
Authors
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Deyan Mihaylov
- North Dakota State Univ
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Andrei Kryjevski
- North Dakota State Univ
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Svetlana Kilina
- Chemistry & Biochemistry, North Dakota State Univ
- North Dakota State Univ
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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
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Subhayan Roychoudhury
- School of Physics, AMBER and CRANN Institute, Trinity College Dublin
Authors
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Subhayan Roychoudhury
- School of Physics, AMBER and CRANN Institute, Trinity College Dublin
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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
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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
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I-Te Lu
- Applied Physics and Materials Science, California Institute of Technology
- Applied Physics and Materials Science, Caltech
Authors
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I-Te Lu
- Applied Physics and Materials Science, California Institute of Technology
- Applied Physics and Materials Science, Caltech
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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
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Luis Agapito
- Caltech
- Applied Physics and Materials Science, California Institute of Technology
- Applied Physics and Materials Science, Caltech
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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
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Non-Radiative Recombination at Dynamic Shallow Level
ORAL
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Presenters
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Junhyeok Bang
- Korea Bacis Science Institute
Authors
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Junhyeok Bang
- Korea Bacis Science Institute
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Sheng Meng
- Chinese Academy of Sciences
- Institute of Physics, Chinese Academy of Sciences
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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
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Fabio Covito
- Max Planck Inst Structure & Dynamics of Matter
- Max Planck Institute for the Structure and Dynamics of Matter
Authors
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Fabio Covito
- Max Planck Inst Structure & Dynamics of Matter
- Max Planck Institute for the Structure and Dynamics of Matter
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Enrico Perfetto
- Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Universita di Roma Tor Vergata
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Gianluca Stefanucci
- Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Universita di Roma Tor Vergata
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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
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Andrew McAllister
- University of Michigan
Authors
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Andrew McAllister
- University of Michigan
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Dylan Bayerl
- University of Michigan
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Christina Jones
- University of Michigan
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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
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Tao Zhu
- Department of Physics, National University of Singapore
Authors
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Tao Zhu
- Department of Physics, National University of Singapore
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Paolo Trevisanutto
- Graphene Research Centre and CA2DM
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Teguh Asmara
- Singapore Synchrotron Light Source
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Yuan Feng
- Physics, Natl Univ of Singapore
- Department of Physics & NUSNNI-NanoCore, Natl Univ of Singapore
- Department of Physics, National University of Singapore
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Andrivo Rusydi
- Natl Univ of Singapore
- Physics, National University of Singapore
- Singapore Synchrotron Light Source
- Department of Physics, National University of Singapore
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Time-resolved X-ray Spectroscopy in One-dimensional Strongly Correlated Systems
ORAL
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Presenters
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Chen-Yen Lai
- Los Alamos National Laboratory
- Los Alamos Natl Lab
Authors
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Chen-Yen Lai
- Los Alamos National Laboratory
- Los Alamos Natl Lab
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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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Tackling Quantum Many-Body Problems in X-Ray Spectra via a Basic Graph Algorithm
ORAL
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Presenters
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Yufeng Liang
- Lawrence Berkeley Natl Lab
Authors
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Yufeng Liang
- Lawrence Berkeley Natl Lab
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David Prendergast
- LBNL
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley Natl Lab
- Lawrence Berkeley National Lab
- Univ of California - Berkeley
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First Principles Simulations of ε-Ge/In<sub>x</sub>Al<sub>1-x</sub>As Interfaces: Band Alignments and Interface Structure
ORAL
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Presenters
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Gabriel Greene-Diniz
- Atomistic Simulation Centre, Queen's University Belfast
Authors
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Gabriel Greene-Diniz
- Atomistic Simulation Centre, Queen's University Belfast
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Myrta Gruening
- School of Mathematics and Physics, Queens Univ Belfast
- Atomistic Simulation Centre, Queen's University Belfast
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