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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
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 | ||||||||
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| 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: |
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| 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: |
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