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…