Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems.
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.
Zhang
Dong H
DH
Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, People's Republic of China 116023.
Bao
Weizhu
W
Yang
Minghui
M
Lee
Soo-Y
SY