Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 124, Issue 27, Pages 5606-5614Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c04156
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Funding
- Polish National Science Center [2016/21/D/ST4/00903]
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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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