Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems
Zhang, D.H. Bao, W. Yang, M. Lee, S.-Y.
Zhang, D.H.
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Abstract
A new continuous configuration time-dependent self-consistent field method has been developed to study polyatomic dynamical problems by using the discrete variable representation for the reaction system, and applied to a reaction system coupled to a bath. The method is very efficient because the equations involved are as simple as those in the traditional single configuration approach, and can account for the correlations between the reaction system and bath modes rather well.
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Source Title
Journal of Chemical Physics
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Date
2005
DOI
10.1063/1.1869496
Type
Article