Ontology highlight
ABSTRACT:
SUBMITTER: Zhu C
PROVIDER: S-EPMC4827081 | biostudies-other | 2016 Apr
REPOSITORIES: biostudies-other
Scientific reports 20160411
By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-dependent Schrödinger equations that restore coherences and induce decoherences within original simple trajectory-based nonadiabatic molecular dynamic algorithms. Nonadiabatic transition probabilities simulated from both Tully's fewest switches and semiclassical Ehrenfest algorithms follow exact quantum electronic oscillations and amplitudes for three out of the four well-known model systems. Within ...[more]