Discretising the Herman--Kluk Propagator

2016/05/02 by Lasser, Caroline, Sattlegger, David · 2 citations
#65D30 #65P10 #65Z05 #81Q20 #FOS: Mathematics #Numerical Analysis (math.NA)

paper · doi:10.48550/arxiv.1605.00588

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.

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• Propagation of Wave Packets Close to Conical Intersections
• Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator

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