Topical Review - Computational Methods
Path-integral approximations to quantum dynamics
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
Accepted: 5 July 2021
Published online: 28 July 2021
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.
© The Author(s) 2021
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