Better than counting: Density profiles from force sampling

D. de las Heras, and M. Schmidt
Arxiv, (2017)
Full text: arxiv

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 show 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 ∼6 times smaller than that of the standard, counting, method, reducing the computation time by ∼80%.

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