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Unveiling the Physics Behind Hybrid Functionals
Author(s) -
Szymon Śmiga,
Lucian A. Constantin
Publication year - 2020
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.0c04156
Subject(s) - simple (philosophy) , physics , statistical physics , correlation , charge exchange , quantum , hybrid functional , charge (physics) , quantum mechanics , theoretical physics , density functional theory , mathematics , ion , geometry , philosophy , epistemology
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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