Wavepacket propagation using time-sliced semiclassical initial value methods

Journal Article · Wed Dec 22 04:00:00 EST 2004 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1825999· OSTI ID:20658143

Wallace, Brett B; Reimers, Jeffrey R ^[1]

---

1. Photobioenergetics, Research School of Biological Sciences, Australian National University, Canberra ACT 2600 (Australia)

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 Schroedinger 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.

• OSTI ID: 20658143
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 121; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ANNIHILATION OPERATORS
EIGENSTATES
HAMILTONIANS
ONE-DIMENSIONAL CALCULATIONS
SCHROEDINGER EQUATION
SEMICLASSICAL APPROXIMATION
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
TWO-DIMENSIONAL CALCULATIONS
WAVE PROPAGATION