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Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions
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Habershon, Scott and Robertson, Christopher (2017) Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions. [Dataset]
![[img]](http://wrap.warwick.ac.uk/style/images/fileicons/application_zip.png) |
Archive (ZIP) (Data for Figs 2, 3, 4, 5, 6, 7, 8)
data.zip - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (313Kb) |
Official URL: https://wrap.warwick.ac.uk/91744/
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: | Dataset | ||||||||
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| Subjects: | Q Science > QD Chemistry | ||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
| Type of Data: | ASCII files | ||||||||
| Library of Congress Subject Headings (LCSH): | Chemistry, Physical and theoretical | ||||||||
| Publisher: | University of Warwick, Department of Chemistry | ||||||||
| Official Date: | 22 November 2017 | ||||||||
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| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Media of Output (format): | .zip file | ||||||||
| Access rights to Published version: | Open Access | ||||||||
| Copyright Holders: | University of Warwick | ||||||||
| Description: | Plot_data -- Fig2, Fig3, Fig4, Fig5, Fig6, Fig7, Fig8_linear_relationship |
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