Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
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چکیده
منابع مشابه
Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules
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 branchin...
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ژورنال
عنوان ژورنال: Nature Communications
سال: 2013
ISSN: 2041-1723
DOI: 10.1038/ncomms3144