Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation

TL;DR

This study evaluates various adiabatic connection models in density functional theory, comparing their correlation potentials to reference data, and finds they generally produce physically meaningful results similar to advanced methods.

Contribution

The paper provides a comprehensive comparison of ACM-based correlation potentials with reference and state-of-the-art DFT results, highlighting their physical accuracy and behavior.

Findings

ACMs produce correlation potentials with correct physical behavior

ACMs resemble scaled second-order G"orling-Levy potentials

Strong-interaction limit potentials are analyzed and discussed

Abstract

We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as well as to state-of-the-art ab initio DFT approaches. We have found that all the ACMs yield correlation potentials that exhibit a correct behavior, quite resembling scaled second-order G\"orling-Levy (GL2) potentials, and including most of the physically meaningful features of the accurate reference data. The behavior and contribution of the strong-interaction limit potentials has also been investigated and discussed.