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

Vyacheslav N. Gorshkov, Sergei Tretiak () and Dmitry Mozyrsky ()
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Vyacheslav N. Gorshkov: Los Alamos National Laboratory
Sergei Tretiak: Los Alamos National Laboratory
Dmitry Mozyrsky: Los Alamos National Laboratory

Nature Communications, 2013, vol. 4, issue 1, 1-8

Abstract: 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.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms3144

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DOI: 10.1038/ncomms3144

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