The Bayesian inversion problem for thermal average sampling of quantum systems

DOI10.1016/J.JCP.2020.109448zbMATH Open1436.82012arXiv1910.02116OpenAlexW2978863913MaRDI QIDQ776720FDOQ776720

Authors: Ziheng Chen, Zhennan Zhou 

Publication date: 13 July 2020

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: In this article, we propose a novel method for sampling potential functions based on noisy observation data of a finite number of observables in quantum canonical ensembles, which leads to the accurate sampling of a wide class of test observables. The method is based on the Bayesian inversion framework, which provides a platform for analyzing the posterior distribution and naturally leads to an efficient numerical sampling algorithm. We highlight that, the stability estimate is obtained by treating the potential functions as intermediate variables in the following way: the discrepancy between two sets of observation data of training observables can bound the distance between corresponding posterior distributions of potential functions, while the latter naturally leads to a bound of the discrepancies between corresponding thermal averages of test observables. Besides, the training observables can be more flexible than finite samples of the local density function, which are mostly used in previous researches. The method also applies to the multi-level quantum systems in the non-adiabatic regime. In addition, we provide extensive numerical tests to verify the accuracy and efficiency of the proposed algorithm.

Full work available at URL: https://arxiv.org/abs/1910.02116

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zbMATH Keywords

Bayesian inversionpath integral molecular dynamicsquantum canonical ensemblethermal average

Mathematics Subject Classification ID

Bayesian problems; characterization of Bayes procedures (62C10) Quantum equilibrium statistical mechanics (general) (82B10) Stochastic methods applied to problems in equilibrium statistical mechanics (82B31)

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Cited In (2)

• Multi-level Monte Carlo path integral molecular dynamics for thermal average calculation in the nonadiabatic regime
• Canonical Monte Carlo multispin cluster method

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