TY - JOUR
T1 - Time-dependent self-consistent field approximation with explicit two-body correlations
AU - Makri, Nancy
N1 - Funding Information:
This work has been supported by a Junior Fellowship from the Society of Fellows, Harvard University. I wish to thank Professor Martin Karplus for computer time on a CONVEX C2, and Professor William Klem-perer and Professor Dudley R. Herschbach for making their computing facilities available to me.
PY - 1990/6/22
Y1 - 1990/6/22
N2 - A new quantum mechanical time propagation method is described, which is best suited for studying the dynamics of a system strongly coupled to a bath. The method makes use of the time-dependent self-consistent field (TDSCF) idea and thus scales linearly with the number of degrees of freedom, but explicitly incorporates in the wave function two-body correlations between strongly coupled modes. Test applications on a three-degree-of-freedom reaction-path-type model show the method to be extremely accurate over a variety of conditions and with very strong coupling, even in cases where the traditional TDSCF approach is completely incapable of describing the dynamics.
AB - A new quantum mechanical time propagation method is described, which is best suited for studying the dynamics of a system strongly coupled to a bath. The method makes use of the time-dependent self-consistent field (TDSCF) idea and thus scales linearly with the number of degrees of freedom, but explicitly incorporates in the wave function two-body correlations between strongly coupled modes. Test applications on a three-degree-of-freedom reaction-path-type model show the method to be extremely accurate over a variety of conditions and with very strong coupling, even in cases where the traditional TDSCF approach is completely incapable of describing the dynamics.
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U2 - 10.1016/0009-2614(90)85644-R
DO - 10.1016/0009-2614(90)85644-R
M3 - Article
AN - SCOPUS:0010191763
SN - 0009-2614
VL - 169
SP - 541
EP - 548
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -