English

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 λ\lambda , such as temperature, volume, interaction couplings, etc. Given the MC average at a set of prescribed control parameters λ0\lambda_{0}, the problem of analytic continuation of the MC data to λ\lambda -values in the neighborhood of λ0\lambda_{0} 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