A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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Neural quantum states yield Born-Oppenheimer and non-Born-Oppenheimer energies for high-pressure atomic hydrogen that match or beat prior projector Monte Carlo results up to 128 atoms while avoiding symmetry assumptions and mass-scale issues.
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Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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Neural Wave Functions for High-Pressure Atomic Hydrogen
Neural quantum states yield Born-Oppenheimer and non-Born-Oppenheimer energies for high-pressure atomic hydrogen that match or beat prior projector Monte Carlo results up to 128 atoms while avoiding symmetry assumptions and mass-scale issues.