Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
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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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Semilocal exchange functionals from the exact-exchange condition for the hydrogen atom: Hydrogenic exactness and recovery of Rydberg-like bound states
Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
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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.