2024/09/04 by Ying-Chih Chiang, Chiang, Ying-Chih, Frank Otto +3
Computer Science · Mathematics · #Algorithms and Data Compression #Bayesian Methods and Mixture Models #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech) #Statistical Methods and Inference
paper · pdf · doi:10.48550/arxiv.2409.02538
openalex publication_date 2024/09/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes a volume correction term to compensate the effect that the finite sampling cannot cover the whole configuration space. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, and the results are compared with the numerically exact solutions. Excellent agreement is found, demonstrating that a solution for an efficient calculation of partition functions is possible.