Exponential power series expansion for the quantum time evolution operator
Creators
- 1. Department of Chemistry, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Description
The coordinate matrix element of the time evolution operator, exp[-iHt/(h/2π)], is determined by expanding (its exponent) in a power series in t. Recursion relations are obtained for the expansion coefficients which can be analytically evaluated for any number of degrees of freedom. Numerical application to the tunneling matrix element in a double well potential and to the reactive flux correlation function for a barrier potential show this approach to be a dramatic improvement over the standard short time approximation for the propagator. Its use in a Feynman path integral means that fewer ''time slices'' in the matrix product exp[(-i/(h/2π))ΔtH]/sup N/, Δt = t/N, will be required. The first few terms in the present expansion constitute a fully quantum version of the short time propagator recently obtained by us using semiclassical methods [Chem. Phys. Lett. 151, 1 (1988)]
Additional details
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 90
- Journal Issue
- 2
- Series
- J. Chem. Phys.
- Journal Page Range
- 904-911
- ISSN
- 0021-9606
- CODEN
- JCPSA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20023848
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- FEYNMAN PATH INTEGRAL; MATRIX ELEMENTS; POWER SERIES; QUANTUM MECHANICS; QUANTUM OPERATORS; RECURSION RELATIONS; SERIES EXPANSION
- Descriptors DEC
- INTEGRALS; MATHEMATICAL OPERATORS; MECHANICS