Monte Carlo estimates of thermal averages and analytic continuation
Chemical Physics
2012-06-11 v1
Abstract
The Monte Carlo (MC) estimates of thermal averages are usually functions of system control parameters , such as temperature, volume, interaction couplings, etc. Given the MC average at a set of prescribed control parameters , the problem of analytic continuation of the MC data to -values in the neighborhood of is considered in both classic and quantum domains. The key result is the theorem that links the differential properties of thermal averages to the higher-order cumulants. The theorem and analytic continuation formulas expressed via higher-order cumulants are numerically tested on the classical Lennard-Jones cluster system of N=13, 55, and 147 neon particles.
Keywords
Cite
@article{arxiv.1206.1677,
title = {Monte Carlo estimates of thermal averages and analytic continuation},
author = {Sharif D. Kunikeev and Kwang S. Kim},
journal= {arXiv preprint arXiv:1206.1677},
year = {2012}
}
Comments
41 pages, 12 figures, 2 tables