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

Vyacheslav N. Gorshkov, Sergei Tretiak, Dmitry Mozyrsky

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)


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.

Original languageEnglish
Article number2144
JournalNature Communications
Publication statusPublished - 2013
Externally publishedYes


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