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Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

Published:2012-02-07 Issue:5 Volume:136 Page:054108
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Nelson Tammie,Fernandez-Alberti Sebastian,Chernyak Vladimir,Roitberg Adrian E.,Tretiak Sergei

Funder

U.S. Department of Energy

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3680565

Reference75 articles.

1. Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics

2. Nonadiabatic Simulations of Exciton Dissociation in Poly-p-phenylenevinylene Oligomers

3. The Azulene S1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics

4. Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study

5. Direct semiclassical simulation of photochemical processes with semiempirical wave functions

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4. Exciton Localization and Transfer in Azobenzene Aggregates: A Surface Hopping Molecular Dynamics Study;The Journal of Physical Chemistry C;2023-07-06

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