26 citations · 65 across the 5 of their papers we have counts for
3 papers · 1 filter
Managing uncertainty in data-derived densities to accelerate density functional theory
Andrew T. Fowler, Chris J. Pickard, James A. Elliott
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applic…
Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics
Peter Vanya, Jonathan Sharman, James A. Elliott
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely re…
Liquid phase parametrisation and solidification in many-body dissipative particle dynamics
Peter Vanya, Phillip Crout, Jonathan Sharman +1
Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more th…