NDLI: Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules

Content Provider	PubMed Central
Author	Gorshkov, Vyacheslav N. Tretiak, Sergei Dmitry, Mozyrsky
Copyright Year	2013
Abstract	Modelling of non-adiabatic dynamics in extended molecular systems and solids is a next frontier of atomistic electronic structure theory. The underlying numerical algorithms should operate only with a few quantities (that can be efficiently obtained from quantum chemistry), provide a controlled approximation (which can be systematically improved) and capture important phenomena such as branching (multiple products), detailed balance and evolution of electronic coherences. Here we propose a new algorithm based on Monte-Carlo sampling of classical trajectories, which satisfies the above requirements and provides a general framework for existing surface hopping methods for non-adiabatic dynamics simulations. In particular, our algorithm can be viewed as a post-processing technique for analysing numerical results obtained from the conventional surface hopping approaches. Presented numerical tests for several model problems demonstrate efficiency and accuracy of the new method.
Related Links	http://dx.doi.org/10.1038/ncomms3144
Starting Page	2144
File Format	PDF
ISSN	20411723
e-ISSN	20411723
Journal	Nature Communications
Volume Number	4
Language	English
Publisher	Nature Pub. Group
Publisher Date	2013-07-01
Access Restriction	Open
Rights Holder	Nature Pub. Group
Subject Keyword	Biochemistry, Genetics and Molecular Biology(all) Physics and Astronomy(all) Chemistry(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Chemistry Physics and Astronomy Biochemistry, Genetics and Molecular Biology

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