Better than counting: Density profiles from force sampling
Soft Condensed Matter
2018-11-07 v2 Computational Physics
Abstract
Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here we investigate an alternative method based on a histogram of the local force density. Via an exact sum rule the density profile is obtained with a simple spatial integration. The method circumvents the inherent ideal gas fluctuations. We have tested the method in Monte Carlo, Brownian Dynamics and Molecular Dynamics simulations. The results carry a statistical uncertainty smaller than that of the standard, counting, method, reducing therefore the computation time.
Cite
@article{arxiv.1711.00006,
title = {Better than counting: Density profiles from force sampling},
author = {Daniel de las Heras and Matthias Schmidt},
journal= {arXiv preprint arXiv:1711.00006},
year = {2018}
}