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.
2019
Istituto per la Microelettronica e Microsistemi - IMM
density functional theory
adiabatic connection
exchange-correlation
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/404994
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 26
  • ???jsp.display-item.citation.isi??? 26
social impact