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• W2134920892 abstract "The recently developed time-dependent (TD) Monte Carlo (MC) importance sampling method [Tao and Miller; JCP 135, 024104 (2011 Tao, G. , and Miller, W. H. , 2011. J. Chem. Phys 135 (2011), p. 024104. DOI: 10.1063/1.3600656 [Crossref], [PubMed] , [Google Scholar])] provides an efficient implementation of the semi-classical (SC) initial value representation (IVR) methodology for the evaluation of time correlation functions. The key idea in this TD-SC-IVR method is to perform importance sampling of trajectories for the MC averages in the SC calculations with a sampling function that includes information about the final (time-evolved) values of the coordinates and momenta of trajectories in addition to (the usual) information of their initial values. This paper shows how this approach deals with electronically non-adiabatic dynamics, i.e. dynamics that involves coupled multiple electronic states. We suggest that a state-resolved sampling function may facilitate the efficient implementation of TD-SC-IVR for such processes. This is illustrated by application to the calculation of the nuclear momentum distribution function (i.e. the nuclear energy-loss spectrum) for a benchmark non-adiabatic scattering problem." @default.
• W2134920892 created "2016-06-24" @default.
• W2134920892 creator A5013304593 @default.
• W2134920892 creator A5038005055 @default.
• W2134920892 date "2013-03-18" @default.
• W2134920892 modified "2023-09-27" @default.
• W2134920892 title "Time-dependent importance sampling in semi-classical initial value representation calculations for time correlation functions. III. A state-resolved implementation to electronically non-adiabatic dynamics" @default.
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• W2134920892 doi "https://doi.org/10.1080/00268976.2013.776712" @default.
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