A semiclassical hybrid approach to many particle quantum dynamics

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Abstract

We analytically derive a correlated approach for a mixed semiclassical many particle dynamics, treating a fraction of the degrees of freedom by the multitrajectory semiclassical initial value method of Herman and Kluk [Chem. Phys. 91, 27 (1984)] while approximately treating the dynamics of the remaining degrees of freedom with fixed initial phase space variables, analogously to the thawed Gaussian wave packet dynamics of Heller [J. Chem. Phys. 62, 1544 (1975)]. A first application of this hybrid approach to the well studied Secrest-Johnson [J. Chem. Phys. 45, 4556 (1966)] model of atom-diatomic collisions is promising. Results close to the quantum ones for correlation functions as well as scattering probabilities could be gained with considerably reduced numerical effort as compared to the full semiclassical Herman-Kluk approach. Furthermore, the harmonic nature of the different degrees of freedom can be determined a posteriori by comparing results with and without the additional approximation. (c) 2006 American Institute of Physics.

Details

Original languageEnglish
Article number014111
Number of pages9
JournalJournal of Chemical Physics
Volume125
Issue number1
Publication statusPublished - 1 Jul 2006
Peer-reviewedYes

External IDs

Scopus 33745795078
WOS 000238849500012

Keywords

Keywords

  • INITIAL-VALUE REPRESENTATION, CLASSICAL S-MATRIX, MOLECULAR-DYNAMICS, APPROXIMATION, PROPAGATION, SIMULATIONS, OSCILLATOR, SCATTERING, SYSTEMS, ATOM