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.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Gorshkov VN,Tretiak S,Mozyrsky Ddoi
10.1038/ncomms3144subject
Has Abstractpub_date
2013-01-01 00:00:00pages
2144issn
2041-1723pii
ncomms3144journal_volume
4pub_type
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