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Showing 1 to 8 of 8 for “"Self-Interaction Correction"”.
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Implementation and reassessment of the Perdew-Zunger self-interaction correction
… of these errors are ascribed to an unphysical interaction of each electron with itself, which is present as a result of the approximations made in the exchange-correlation functional. The Perdew-Zunger self-interaction correction (PZ-SIC) attempts to remove this spurious interaction from …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… to study properties of solids and molecules. Self-interaction error, that arises due to improper cancellation of the self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of practical density functional approximations. We develop and test the …
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Assessment of the scaled Perdew-Zunger self-interaction correction applied to three levels of density functional approximations
… ground state energy and density by solving the self-consistent one-electron Schr\"{o}dinger equations. KS-DFT would be an exact theory if we could find the precise form of exchange-correlation energy $(E_{xc})$. However, this would not be computationally feasible. The density functional …
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Charge and excitation-energy transfer in time-dependent density functional theory
… functional approximations have been related to self-interaction. Hence, one major aspect of this work is the extension of the self-interaction correction in Kohn-Sham DFT that is based on the generalized optimized effective potential to TDDFT using a real-time propagation approach. The …
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Wannier Functions and Their Role in Improving Density Functional Approximations
… condition such asthe Fermi-Löwdin orbital self-interaction correction, Koopmans-compliant functionals, the screened range-separated hybrid functional, the generalized transition state method, and the localized orbital scaling correction. All of these methods rely on spatially localized …
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Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
… exchange-correlation functional, known as the self-interaction error (SIE). It is known to cause the underestimation of bandgaps in solids, underestimated reaction barriers in molecules, and incorrect dissociation curves. The second area is the case where the ground and/or excited states are …
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Correcting the Self-Interaction Error of Approximate Density Functionals
… for the exchange-correlation energy suffer from self-interaction error (SIE), which is believed to be the cause of many of the failures of these approximations, such as poor description of charge transfer and transition states of chemical reactions. The standard self-interaction correction (SIC) …
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From Hartree Product to Kohn-Sham and Beyond: Exploring Self-Interaction in Self-Consistent Field Methods
Self-interaction error (SIE) is a commonly known problem that most Kohn-Sham density functional theory (KS-DFT) approximate functionals display to varying extents. It originates from the incomplete cancellation of the Coulomb self-repulsion by the approximate exchange functionals. This is one of …