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Full self-consistency in the Fermi-orbital self-interaction correction
Yang, ZH Pederson, MR Perdew, JP
Yang, ZH
Pederson, MR
Perdew, JP
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Pre-print
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2017-05-22
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10.1103/PhysRevA.95.052505
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© 2017 American Physical Society. The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-Löwdin-orbital self-interaction correction (FLOSIC) solves the size-extensivity problem, allowing its use in periodic systems and resulting in better accuracy in finite systems. Although the previously published FLOSIC algorithm Pederson, J. Chem. Phys. 140, 121103 (2014).JCPSA60021-960610.1063/1.4869581 appears to work well in many cases, it is not fully self-consistent. This would be particularly problematic for systems where the occupied manifold is strongly changed by the correction. In this paper, we demonstrate a different algorithm for FLOSIC to achieve full self-consistency with only marginal increase of computational cost. The resulting total energies are found to be lower than previously reported non-self-consistent results.
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Physical Review A
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