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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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.