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Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation

Academic Article
Publication Date:
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.
Iris type:
01.01 Articolo in rivista
Keywords:
density functional theory; adiabatic connection; exchange-correlation
List of contributors:
Fabiano, Eduardo; DELLA SALA, Fabio
Authors of the University:
DELLA SALA FABIO
FABIANO EDUARDO
Handle:
https://iris.cnr.it/handle/20.500.14243/404994
Published in:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Journal
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URL

https://doi.org/10.1021/acs.jctc.8b01037
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