Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics

doi:10.1038/srep24198

	Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
	Zhu, Chaoyuan 1,2,3
刊名	SCIENTIFIC REPORTS
	2016-04-11
卷号	6
ISSN号	2045-2322
DOI	10.1038/srep24198
文献子类	Article
英文摘要	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.
WOS关键词	AQUEOUS-SOLUTION ; SIMULATIONS ; DECOHERENCE ; PHENOL ; PHOTODISSOCIATION ; PHOTODYNAMICS
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	NATURE PUBLISHING GROUP
WOS记录号	WOS:000374217900001
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170742]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhu, Chaoyuan
作者单位	1.Natl Chiao Tung Univ, Dept Appl Chem, Inst Mol Sci, Hsinchu 300, Taiwan 2.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 300, Taiwan 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Chaoyuan. Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics[J]. SCIENTIFIC REPORTS,2016,6.
APA	Zhu, Chaoyuan.(2016).Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics.SCIENTIFIC REPORTS,6.
MLA	Zhu, Chaoyuan."Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics".SCIENTIFIC REPORTS 6(2016).