Discretising the Herman--Kluk Propagator
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.
- Publication:
-
arXiv e-prints
- Pub Date:
- May 2016
- DOI:
- 10.48550/arXiv.1605.00588
- arXiv:
- arXiv:1605.00588
- Bibcode:
- 2016arXiv160500588L
- Keywords:
-
- Mathematics - Numerical Analysis;
- 81Q20;
- 65D30;
- 65Z05;
- 65P10