Unveiling the Physics Behind Hybrid Functionals

J Phys Chem A. 2020 Jul 9;124(27):5606-5614. doi: 10.1021/acs.jpca.0c04156. Epub 2020 Jun 29.

Abstract

We show that accurate exchange-correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.