1.1k citations · 4k across the 27 of their papers we have counts for
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An Accurate and Transferable Machine Learning Potential for Carbon
Patrick Rowe, Volker L Deringer, Piero Gasparotto +2
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, nam…
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides +1
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with…
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…