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

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  • Vyacheslav N. Gorshkov

    (Los Alamos National Laboratory
    National Technical University of Ukraine)

  • Sergei Tretiak

    (Los Alamos National Laboratory)

  • Dmitry Mozyrsky

    (Los Alamos National Laboratory)

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.

Suggested Citation

  • Vyacheslav N. Gorshkov & Sergei Tretiak & Dmitry Mozyrsky, 2013. "Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules," Nature Communications, Nature, vol. 4(1), pages 1-8, October.
    • Handle: RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms3144
    DOI: 10.1038/ncomms3144
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