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Path-integral approximations to quantum dynamics

Published version
Peer-reviewed

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Authors

Althorpe, Stuart C.  ORCID logo  https://orcid.org/0000-0003-1288-8070

Abstract

Abstract: Imaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate quantum dynamics, summarising the chain of approximations that links practical path-integral methods, such as centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD), to the exact quantum Kubo time-correlation function. We focus on single-surface Born–Oppenheimer dynamics, using the infrared spectrum of water as an illustrative example, but also survey other recent applications and practical techniques, as well as the limitations of current methods and their scope for future development. Graphic abstract:

Description

Keywords

Regular Article - Computational Methods, Recent Progress and Emerging Trends in Molecular Dynamics

Journal Title

The European Physical Journal B

Conference Name

Journal ISSN

1434-6028
1434-6036

Volume Title

94

Publisher

Springer Berlin Heidelberg