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arXiv · 1810.08458

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

E. Fabiano·S. Śmiga·S. Giarrusso·T. J. Daas·F. Della Sala·I. Grabowski·P. Gori-Giorgi
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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 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 has also been investigated and discussed.

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E. Fabiano, S. Śmiga, S. Giarrusso, T. J. Daas, F. Della Sala, I. Grabowski, P. Gori-Giorgi. 2018-10-19. Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation. https://arxiv.org/abs/1810.08458

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