| Literature DB >> 30620596 |
Eduardo Fabiano1,2, Szymon Śmiga3, Sara Giarrusso4, Timothy J Daas4, Fabio Della Sala1,2, Ireneusz Grabowski3, Paola Gori-Giorgi4.
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 Görling-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.Year: 2019 PMID: 30620596 DOI: 10.1021/acs.jctc.8b01037
Source DB: PubMed Journal: J Chem Theory Comput ISSN: 1549-9618 Impact factor: 6.006