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physics.comp-ph2020★ 5 cited
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
physics.comp-ph2019
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…