Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
| Autor: | Paola Gori-Giorgi, Sara Giarrusso, Ireneusz Grabowski, Timothy J. Daas, Eduardo Fabiano, Szymon Śmiga, Fabio Della Sala |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Chemical Physics (physics.chem-ph) 010304 chemical physics Quantum Monte Carlo Atoms in molecules Reference data (financial markets) Ab initio adiabatic connection FOS: Physical sciences exchange-correlation 16. Peace & justice 01 natural sciences Computer Science Applications Condensed Matter - Other Condensed Matter Coupled cluster Physics - Chemical Physics 0103 physical sciences Limit (mathematics) Statistical physics Physical and Theoretical Chemistry Adiabatic process density functional theory Interpolation Other Condensed Matter (cond-mat.other) |
| Zdroj: | Journal of chemical theory and computation 15 (2019): 1006–1015. doi:10.1021/acs.jctc.8b01037 info:cnr-pdr/source/autori:Fabiano, Eduardo; Smiga, Szymon; Giarrusso, Sara; Daas, Timothy J.; Della Sala, Fabio; Grabowski, Ireneusz; Gori-Giorgi, Paola/titolo:Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation/doi:10.1021%2Facs.jctc.8b01037/rivista:Journal of chemical theory and computation/anno:2019/pagina_da:1006/pagina_a:1015/intervallo_pagine:1006–1015/volume:15 Journal of Chemical Theory and Computation |
| DOI: | 10.48550/arxiv.1810.08458 |
| Popis: | 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 G\"orling-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. Comment: 16 pages, 10 figures |
| Databáze: | OpenAIRE |
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