3 papers
physics.chem-ph2021
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
Samuel W. Coles, Etienne Mangaud, Daan Frenkel +1
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties fr…
cond-mat.mtrl-sci2021
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Jacob M. Dean, Samuel W. Coles, William R. Saunders +4
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution o…
physics.chem-ph2019
Computing three-dimensional densities from force densities improves statistical efficiency
Samuel W. Coles, Daniel Borgis, Rodolphe Vuilleumier +1
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditional…