First-Principles Modeling of Excited State Phenomena IV: Molecular Systems and Singlet Fission
FOCUS · K7 ·
Presentations
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Fine screening of high-performance organic photovoltaics
ORAL
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Authors
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Gian-Marco Rignanese
- Univ Catholique de Louvain
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Nicolas Dardenne
- Univ Catholique de Louvain
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Steven A. Lopez
- Harvard University
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Alan Aspuru-Guzik
- Harvard University
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Xavier Blase
- CNRS and Grenoble-Alpes University
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Geoffroy Hautier
- Univ Catholique de Louvain
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Jean-Christophe Charlier
- Univ Catholique de Louvain
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Explicit crystal host effects on excited state properties of linear polyacenes: towards a room-temperature maser
ORAL
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Authors
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Robert Charlton
- Imperial College London
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Stuart Bogatko
- Imperial College London
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Tim Zuehlsdorff
- University of California, Merced
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Nicholas Hine
- University of Warwick
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Andrew Horsfield
- Imperial College London
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Peter Haynes
- Imperial College London
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Nature of electronic excitations in pentaerythritol tetranitrate crystals doped with 9,10-phenanthrenequinone
ORAL
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Authors
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Guzel Garifzianova
- Kazan National Research Technological University
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Roman Tsyshevskiy
- University of Maryland College Park
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Anton Zverev
- Kemerovo State University
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Anatoly Mitrofanov
- Kemerovo State University
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Maija Kuklja
- University of Maryland College Park
- Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA
- University Of Maryland College Park
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Excited state dynamics in nanoscale materials: time-domain ab initio studies
COFFEE_KLATCH · Invited
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Authors
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Oleg Prezhdo
- Univ of Southern California
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Singlet-Fission from First-Principles Many-Body Perturbation Theory
ORAL
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Authors
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Sivan Refaely-Abramson
- University of California
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley, CA, USA
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Felipe H. da Jornada
- UC Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Lab
- Dept. of Physics, University of California Berkeley; Materials Sciences Division, Lawrence Berkeley National Lab, CA, USA
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Steven G. Louie
- Dept. of Physics, University of California Berkeley; Materials Sciences Division, Lawrence Berkeley National Lab, CA, USA
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Jeffrey B. Neaton
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL
- Department of Physics, UC Berkeley & Molecular Foundry, LBNL
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoScience Institute
- Department of Physics, University of California, Berkeley
- Lawrence Berkeley National Laboratory
- Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
- LBNL
- Univ of California - Berkeley, Lawrence Berkeley National Lab
- Physics, UC Berkeley, and Molecular Foundry, LBNL
- University of California
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley; Kavli NanoScience Institute, Berkeley, CA, USA
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoSciences Institute at Berkeley
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley
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Effects of molecular packing in organic crystals on singlet fission with ab initio many body perturbation theory
ORAL
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Authors
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Jonah Haber
- Dept. of Physics, University of California Berkeley, CA, USA
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Sivan Refaely-Abramson
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley, CA, USA
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Felipe H. da Jornada
- Dept. of Physics, University of California Berkeley; Materials Sciences Division, Lawrence Berkeley National Lab, CA, USA
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Steven G. Louie
- Dept. of Physics, University of California Berkeley; Materials Sciences Division, Lawrence Berkeley National Lab, CA, USA
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Jeffrey B. Neaton
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley; Kavli NanoScience Institute, Berkeley, CA, USA
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Effect of co-crystallization on singlet fission efficiency in pentacene derivatives
ORAL
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Authors
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Xiaopeng Wang
- Carnegie Mellon University
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Samuel Sanders
- Columbia University
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Luis Campos
- Columbia University
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Matthew Sfeir
- Brookhaven National Laboratory
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Noa Marom
- Carnegie Mellon University
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Dynamically Corrected Methods Can Explain Observed Discrepancies in Singlet Fission Properties of Quinoidal Bi- and Tetrathiophenes
ORAL
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Authors
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Mohammad R. Momeni
- Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States
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Quantitative prediction of optical absorption in molecular solids using an optimally tuned screened range-separated hybrid functional
ORAL
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Authors
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Arun K. Manna
- Weizmann Institute of Science
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Sivan Refaely-Abramson
- University of California
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley, CA, USA
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Anthony Reilly
- The Cambridge Crystallographic Data Centre
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Alexandre Tkatchenko
- Physics and Materials Science Research Unit, University of Luxembourg, Luxembourg
- University of Luxembourg
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Jeffrey B. Neaton
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL
- Department of Physics, UC Berkeley & Molecular Foundry, LBNL
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoScience Institute
- Department of Physics, University of California, Berkeley
- Lawrence Berkeley National Laboratory
- Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
- LBNL
- Univ of California - Berkeley, Lawrence Berkeley National Lab
- Physics, UC Berkeley, and Molecular Foundry, LBNL
- University of California
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley; Kavli NanoScience Institute, Berkeley, CA, USA
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoSciences Institute at Berkeley
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley
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Leeor Kronik
- Weizmann Institute of Science, Rehovoth
- Weizmann Institute of Science
- Weizmann Institute of Science, Israel
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Electronic structure of PPP@ZnO from all-electron quasiarticle calculations
ORAL
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Authors
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Benjamin H\"{o}ffling
- Humboldt Universit\"{a}t zu Berlin
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Dimitri Nabok
- Humboldt Universit\"{a}t zu Berlin
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Claudia Draxl
- Humboldt-Universit{\"a}t zu Berlin, Berlin, Germany
- Humboldt Universit\"{a}t zu Berlin
- Humboldt-Universit\"at zu Berlin, Berlin, DE
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Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules
ORAL
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Authors
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Samia Hamed
- Chemistry, UC Berkeley, and Molecular Foundry, LBNL
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Tonatiuh Rangel
- Physics, UC Berkeley, and Molecular Foundry, LBNL
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Fabien Bruneval
- Materials for Nuclear Energy, French Alternative Energies and Atomic Energy Commission, Paris, France
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Jeffrey B. Neaton
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL
- Department of Physics, UC Berkeley & Molecular Foundry, LBNL
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoScience Institute
- Department of Physics, University of California, Berkeley
- Lawrence Berkeley National Laboratory
- Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
- LBNL
- Univ of California - Berkeley, Lawrence Berkeley National Lab
- Physics, UC Berkeley, and Molecular Foundry, LBNL
- University of California
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley; Kavli NanoScience Institute, Berkeley, CA, USA
- Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoSciences Institute at Berkeley
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley
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Efficient $G_0W_0$ using localized basis sets: a benchmark for molecules
ORAL
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Authors
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Petr Koval
- Donostia International Physics Center
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Mathias Per Ljungberg
- Donostia International Physics Center
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Daniel Sanchez-Portal
- Centro de Fisica de Materiales
- Centro de Fisica de Materiales CSIC-UPV/EHU and DIPC
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Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals
ORAL
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Authors
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Chi Liu
- Department of Chemistry, Duke University, Durham, NC
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Jan Kloppenburg
- Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Belgium
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Yosuke Kanai
- Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC
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Volker Blum
- Department of Mechanical Engineering and Material Science, Duke University, Durham, NC
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