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Unveiling the Physics Behind Hybrid Functionals.

ABSTRACT: 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.

SUBMITTER: Smiga S

PROVIDER: S-EPMC7590981 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Unveiling the Physics Behind Hybrid Functionals.

Śmiga Szymon S Constantin Lucian A LA

The journal of physical chemistry. A 20200629 27

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 charg ...[more]

PMID: 32551627

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