Wavepacket propagation using time-sliced semiclassical initial value methods |
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Authors: | Wallace Brett B Reimers Jeffrey R |
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Institution: | Photobioenergetics, Research School of Biological Sciences, Australian National University, Canberra ACT 2600, Australia. wallace@rsbs.anu.edu.au |
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Abstract: | A new semiclassical initial value representation (SC-IVR) propagator and a SC-IVR propagator originally introduced by Kay J. Chem. Phys. 100, 4432 (1994)], are investigated for use in the split-operator method for solving the time-dependent Schrodinger equation. It is shown that the SC-IVR propagators can be derived from a procedure involving modified Filinov filtering of the Van Vleck expression for the semiclassical propagator. The two SC-IVR propagators have been selected for investigation because they avoid the need to perform a coherent state basis set expansion that is necessary in other time-slicing propagation schemes. An efficient scheme for solving the propagators is introduced and can be considered to be a semiclassical form of the effective propagators of Makri Chem. Phys. Lett. 159, 489 (1989)]. Results from applications to a one-dimensional, two-dimensional, and three-dimensional Hamiltonian for a double-well potential are presented. |
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