Optimal energy estimation in path-integral Monte Carlo simulations

1997/10/13 by Wolfhard Janke, Tilman Sauer · 3 citations
Decision Sciences · Engineering · Mathematics · Physics and Astronomy · #Markov Chains and Monte Carlo Methods #Nuclear reactor physics and engineering #Probabilistic and Robust Engineering Design #cond-mat

paper · pdf · doi:10.1063/1.474309

published as J. Chem. Phys. 107 (1997) 5821 · 45 pp. LaTeX, 22 Postscript Figures

arxiv created 1997/10/13 · openalex publication_date 1997/10/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We investigate the properties of two standard energy estimators used in path-integral Monte Carlo simulations. By disentangling the variance of the estimators and their autocorrelation times we analyze the dependence of the performance on the update algorithm and present a detailed comparison of refined update schemes such as multigrid and staging techniques. We show that a proper combination of the two estimators leads to a further reduction of the statistical error of the estimated energy with respect to the better of the two without extra cost.

Cited by

• Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo
• Fast convergence of path integrals for many-body systems
• Heat capacity estimators for random series path-integral methods by finite-difference schemes