Ontology highlight
ABSTRACT:
SUBMITTER: Gorshkov VN
PROVIDER: S-EPMC3759042 | biostudies-literature | 2013
REPOSITORIES: biostudies-literature
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]