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Showing 1 to 7 of 7 for “"Self-Interaction Error"”.
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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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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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Aqueous systems from first-principles : structure, dynamics and electron-transfer reactions
… on the electronic degrees of freedom alone. The self-interaction error intrinsic to common exchange-correlation functionals is also corrected by the same penalty functional. The diabatic free-energy surfaces are then constructed from umbrella sampling on large ensembles of configurations. As a …
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Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
… predictions. The first area is connected to an error that is intrinsic to most DFT formulations due to the approximate nature of the exchange-correlation functional, known as the self-interaction error (SIE). It is known to cause the underestimation of bandgaps in solids, underestimated reaction …
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Structural and electronic properties of transition metal nanoalloys and magnetic compounds
… represent an ideal model system to study the interaction of a single magnetic impurity with a semiconducting host both experimentally and theoretically. The transition from exohedral (lowly coordinated) to endohedral (highly coordinated) doping that occurs for Si clusters with more than ten …
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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 …
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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 …