標題: Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
作者: Zhu, Chaoyuan
應用化學系分子科學碩博班
Institute of Molecular science
公開日期: 11-四月-2016
摘要: By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-dependent Schrodinger 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 the present theory, nonadiabatic transitions estimated from statistical ensemble of trajectories accurately follow those of the modified electronic wave functions. The present theory can be immediately applied to the molecular dynamic simulations of photochemical and photophysical processes involving electronic excited states.
URI: http://dx.doi.org/10.1038/srep24198
http://hdl.handle.net/11536/133661
ISSN: 2045-2322
DOI: 10.1038/srep24198
期刊: SCIENTIFIC REPORTS
Volume: 6
顯示於類別:期刊論文