Wednesday, March 15, 2017
8:00AM - 8:12AM
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K7.00001: Fine screening of high-performance organic photovoltaics
Gian-Marco Rignanese, Nicolas Dardenne, Steven A. Lopez, Alan Aspuru-Guzik, Xavier Blase, Geoffroy Hautier, Jean-Christophe Charlier
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Wednesday, March 15, 2017
8:12AM - 8:24AM
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K7.00002: Explicit crystal host effects on excited state properties of linear polyacenes: towards a room-temperature maser
Robert Charlton, Stuart Bogatko, Tim Zuehlsdorff, Nicholas Hine, Andrew Horsfield, Peter Haynes
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Wednesday, March 15, 2017
8:24AM - 8:36AM
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K7.00003: Nature of electronic excitations in pentaerythritol tetranitrate crystals doped with 9,10-phenanthrenequinone
Guzel Garifzianova, Roman Tsyshevskiy, Anton Zverev, Anatoly Mitrofanov, Maija Kuklja
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Wednesday, March 15, 2017
8:36AM - 9:12AM
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K7.00004: Excited state dynamics in nanoscale materials: time-domain ab initio studies
Invited Speaker:
Oleg Prezhdo
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Wednesday, March 15, 2017
9:12AM - 9:24AM
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K7.00005: Singlet-Fission from First-Principles Many-Body Perturbation Theory
Sivan Refaely-Abramson, Felipe H. da Jornada, Steven G. Louie, Jeffrey B. Neaton
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Wednesday, March 15, 2017
9:24AM - 9:36AM
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K7.00006: Effects of molecular packing in organic crystals on singlet fission with ab initio many body perturbation theory
Jonah Haber, Sivan Refaely-Abramson, Felipe H. da Jornada, Steven G. Louie, Jeffrey B. Neaton
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Wednesday, March 15, 2017
9:36AM - 9:48AM
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K7.00007: Effect of co-crystallization on singlet fission efficiency in pentacene derivatives
Xiaopeng Wang, Samuel Sanders, Luis Campos, Matthew Sfeir, Noa Marom
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Wednesday, March 15, 2017
9:48AM - 10:00AM
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K7.00008: Dynamically Corrected Methods Can Explain Observed Discrepancies in Singlet Fission Properties of Quinoidal Bi- and Tetrathiophenes
Mohammad R. Momeni
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Wednesday, March 15, 2017
10:00AM - 10:12AM
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K7.00009: Quantitative prediction of optical absorption in molecular solids using an optimally tuned screened range-separated hybrid functional
Arun K. Manna, Sivan Refaely-Abramson, Anthony Reilly, Alexandre Tkatchenko, Jeffrey B. Neaton, Leeor Kronik
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Wednesday, March 15, 2017
10:12AM - 10:24AM
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K7.00010: Electronic structure of PPP@ZnO from all-electron quasiarticle calculations
Benjamin H\"{o}ffling, Dimitri Nabok, Claudia Draxl
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Wednesday, March 15, 2017
10:24AM - 10:36AM
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K7.00011: Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules
Samia Hamed, Tonatiuh Rangel, Fabien Bruneval, Jeffrey B. Neaton
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Wednesday, March 15, 2017
10:36AM - 10:48AM
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K7.00012: Efficient $G_0W_0$ using localized basis sets: a benchmark for molecules
Petr Koval, Mathias Per Ljungberg, Daniel Sanchez-Portal
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Wednesday, March 15, 2017
10:48AM - 11:00AM
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K7.00013: Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Yosuke Kanai, Volker Blum
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