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20072025
most citedPerspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

1.1k citations · 4k across the 27 of their papers we have counts for

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Showing 2019 · physics.comp-phShow all

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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…