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Table · dataset · 2017

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

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We present an approximation to the thermal symmetric form of the quantum time-correlation function in the standard position path-integral representation.

Description

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.<br><br>Plot_data -- Fig2, Fig3, Fig4, Fig5, Fig6, Fig7, Fig8_linear_relationship

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Theoretical quantum chemistry 80%
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