CHAPTER 10: General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics

Sebastian Mai, Felix Plasser, Philipp Marquetand, Leticia González

Veröffentlichungen: Beitrag in BuchBeitrag in Buch/SammelbandPeer Reviewed

Abstract

Nonadiabatic dynamics is a central concept in the study of ultrafast chemical and physical processes, especially light-induced processes. One method to computationally study such processes is provided by the "surface hopping including arbitrary couplings" (SHARC) approach, which we present here. We focus on a general description of the involved approximations, and the strengths and limitations of the approach. We also discuss the choice of electronic structure method and give an overview over techniques to analyze the trajectories obtained in the simulations.
OriginalspracheEnglisch
TitelAttosecond Molecular Dynamics
Redakteure*innenFranck Lepine, Marc J. J. Vrakking
VerlagRoyal Society of Chemistry
Seiten348-385
Seitenumfang38
Auflage13
ISBN (elektronisch) 978-1-78801-266-9
ISBN (Print)978-1-78262-995-5
DOIs
PublikationsstatusVeröffentlicht - 31 Aug. 2018

Publikationsreihe

ReiheRSC Theoretical and Computational Chemistry Series
Nummer13
Band2018-January
ISSN2041-3181

ÖFOS 2012

  • 104022 Theoretische Chemie

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