We have studied the correlation potentials produced by various adiabatic connection models (ACMs) 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 Gorling-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 have also been investigated and discussed.
Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation
Fabiano Eduardo;Della Sala Fabio;
2019
Abstract
We have studied the correlation potentials produced by various adiabatic connection models (ACMs) 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 Gorling-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 have also been investigated and discussed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.