Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms

Loading...
Thumbnail Image

Date

2017-04-23

Journal Title

Journal ISSN

Volume Title

Repository Usage Stats

136
views
131
downloads

Abstract

We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schr"odinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schr"odinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.

Department

Description

Provenance

Citation


Unless otherwise indicated, scholarly articles published by Duke faculty members are made available here with a CC-BY-NC (Creative Commons Attribution Non-Commercial) license, as enabled by the Duke Open Access Policy. If you wish to use the materials in ways not already permitted under CC-BY-NC, please consult the copyright owner. Other materials are made available here through the author’s grant of a non-exclusive license to make their work openly accessible.