Discretising the Herman--Kluk Propagator
Numerical Analysis
2016-05-03 v1
Abstract
The Herman--Kluk propagator is a popular semi-classical approximation of the unitary evolution operator in quantum molecular dynamics. In this paper we formulate the Herman--Kluk propagator as a phase space integral and discretise it by Monte Carlo and quasi-Monte Carlo quadrature. Then, we investigate the accuracy of a symplectic time discretisation by combining backward error analysis with Fourier integral operator calculus. Numerical experiments for two- and six-dimensional model systems support our theoretical results.
Cite
@article{arxiv.1605.00588,
title = {Discretising the Herman--Kluk Propagator},
author = {Caroline Lasser and David Sattlegger},
journal= {arXiv preprint arXiv:1605.00588},
year = {2016}
}