2026-10-14T09:27:32Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33743794 2026-09-14T14:33:40Z portal_1197 item_type_3 month_year_09_2026

Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions Scott Habershon (1263891) Christopher Robertson (6095033) Chemistry, Physical and theoretical Migrated from ePrints 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.<br><br>Plot_data -- Fig2, Fig3, Fig4, Fig5, Fig6, Fig7, Fig8_linear_relationship 2017-11-22T00:00:00Z Dataset Dataset 10.82444/warw.33743794.v1 https://figshare.com/articles/dataset/Data_for_Harmonic-phase_path-integral_approximation_of_thermal_quantum_correlation_functions/33743794 CC BY 4.0