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Harmonic-phase path-integral approximation of thermal quantum correlation functions

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Habershon, Scott and Robertson, Christopher (2018) Harmonic-phase path-integral approximation of thermal quantum correlation functions. The Journal of Chemical Physics, 148 (10). 102316. doi:10.1063/1.5002189

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Official URL: https://doi.org/10.1063/1.5002189

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Abstract

We present an approximation to the thermal symmetric form of the quantum time-correlation function in the standard position path-integral representation. By transforming to a sum-and-difference position representation and then Taylor-expanding the potential energy surface of the system to second order, the resulting expression provides a harmonic weighting function that approximately recovers the contribution of the phase to the time-correlation function. This method is readily implemented in a Monte Carlo sampling scheme and provides exact results for harmonic potentials (for both linear and non-linear operators) and near-quantitative results for anharmonic systems for low temperatures and times that are likely to be relevant to condensed phase experiments. This article focuses on one-dimensional examples to provide insights into convergence and sampling properties, and we also discuss how this approximation method may be extended to many-dimensional systems.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Chemistry, Physical and theoretical
Journal or Publication Title: The Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 14 March 2018
Dates:
DateEvent
14 March 2018Published
10 November 2017Available
1 October 2017Accepted
Volume: 148
Number: 10
Article Number: 102316
DOI: 10.1063/1.5002189
Status: Peer Reviewed
Publication Status: Published
Reuse Statement (publisher, data, author rights): ** From Crossref via Jisc Publications Router.
Access rights to Published version: Restricted or Subscription Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
RPG-2016-003Leverhulme Trusthttp://dx.doi.org/10.13039/501100000275
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