From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
Abstract
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 (QMC) calculations to obtain benchmark QMC-KS potentials for a range of insulators and semiconductors, which we then compare to the KS potentials of popular density functional approximations (DFAs). Our results show that different DFAs yield similar electron densities, despite differences in their KS potentials, which originate primarily from the exchange and correlation contribution. We also find that the KS gap from the QMC density is typically larger than the KS gaps of most DFAs, with the exception of Hartree-Fock. Finally, the KS gap is sensitive to the inclusion of semicore states in the pseudopotentials, such that comparison with experiment should be done with caution.
Keywords
Cite
@article{arxiv.2511.02744,
title = {From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations},
author = {Visagan Ravindran and Clio Johnson and Neil D. Drummond and Stewart J. Clark and Nikitas. I. Gidopoulos},
journal= {arXiv preprint arXiv:2511.02744},
year = {2025}
}
Comments
25 Figures, 7 Tables, 31 Pages including supplemental material. Submitted to PRB