Unbiased estimators for spatial distribution functions of classical fluids
Statistical Mechanics
2009-11-10 v1 Chemical Physics
Abstract
We use a statistical-mechanical identity closely related to the familiar virial theorem, to derive unbiased estimators for spatial distribution functions of classical fluids. In particular, we obtain estimators for both the fluid density rho(r) in the vicinity of a fixed solute, and for the pair correlation g(r) of a homogeneous classical fluid. We illustrate the utility of our estimators with numerical examples, which reveal advantages over traditional histogram-based methods of computing such distributions.
Keywords
Cite
@article{arxiv.cond-mat/0410346,
title = {Unbiased estimators for spatial distribution functions of classical fluids},
author = {Artur B. Adib and Christopher Jarzynski},
journal= {arXiv preprint arXiv:cond-mat/0410346},
year = {2009}
}
Comments
15 pages, includes 3 color figures