TITLE

Unitary quantum time evolution by iterative Lanczos reduction

AUTHOR(S)
Park, Tae Jun; Light, J. C.
PUB. DATE
November 1986
SOURCE
Journal of Chemical Physics;11/15/1986, Vol. 85 Issue 10, p5870
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A general unitary time evolution method for wave packets defined on a fixed L2 basis is developed. It is based on the Lanczos reduction of the full N×N Hamiltonian to a p-dimensional subspace defined by the application of H p-1 times to the initial vector. Unitary time evolution in the subspace is determined by exp{-iHpt}, retaining accuracy for a time interval τ, which can be estimated from the Lanczos reduced Hamiltonian Hp. The process is then iterated for additional time intervals. Although accurate results over long times can be obtained, the process is most efficient for large systems over short times. Time evolution employing this method in one- (unbounded) and two-dimensional (bounded) potentials are done as examples using a distributed Gaussian basis. The one-dimensional application is to direct evaluation of a thermal rate constant for the one-dimensional Eckart barrier.
ACCESSION #
7644215

 

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