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Unveiling the Physics Behind Hybrid Functionals. | LitMetric

Unveiling the Physics Behind Hybrid Functionals.

J Phys Chem A

Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy.

Published: July 2020

We show that accurate exchange-correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590981PMC
http://dx.doi.org/10.1021/acs.jpca.0c04156DOI Listing

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