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physics.chem-ph2025
From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
Visagan Ravindran, Clio Johnson, Neil D. Drummond +2
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (Q…
physics.chem-ph2024★ 6 cited
Local Exchange-Correlation Potentials by Density Inversion in Solids
Visagan Ravindran, Nikitas I. Gidopoulos, Stewart J. Clark
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated…