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


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.

SUBMITTER: Gorshkov VN 

PROVIDER: S-EPMC3759042 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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

Gorshkov Vyacheslav N VN   Tretiak Sergei S   Mozyrsky Dmitry D  

Nature communications 20130101


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 a  ...[more]

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