Unbiased estimators for spatial distribution functions of classical fluids.
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 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.
Adib
Artur B
AB
Theoretical Division, T-13, MS B213, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. artur@brown.edu
Jarzynski
Christopher
C