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Showing 1 to 20 of 43 for “"Self-interaction"”.
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Self-interaction and charge transfer in organic semiconductors
… This work concentrates on the problem of self-interaction, which is one of the most serious problems of commonly used approximative density functionals. As a major result of this work, it is demonstrated that self-interaction plays a decisive role for the performance of different …
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The Self-Interaction of Interstitials in Alpha-Iron
Made available in DSpace on 2014-12-04T23:26:52Z (GMT). No. of bitstreams: 1 6206175.pdf: 2320270 bytes, checksum: 33f857ef72b6cd34145a9ae0ac4f5a5e (MD5) Previous issue date: 1962
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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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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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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 …
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Analysis of the vector boson self interaction and the search for anomalous couplings at √s = 1.8 TeV pp̅ collisions
Submitted by Elizabeth Kent (eckent2@illinois.edu) on 2012-05-31T17:37:19Z No. of bitstreams: 1 2001_christofek.pdf: 6705367 bytes, checksum: 718f5c63fa514cba79e18e6c21057681 (MD5)
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Analysis of the Vector Boson Self Interaction and the Search for Anomalous Couplings at Center-of-Mass Energy = 1.8 TeV Proton-Antiproton Collisions
Made available in DSpace on 2015-09-25T20:02:33Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3017052.pdf: 8821547 bytes, checksum: f5bb890607af3b59bcc503dca82c4078 (MD5) Previous issue date: 2001
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Propagation and topology in turbulent premixed flames
In this work, the phenomenon of self-interaction in turbulent premixed flames is investigated. This refers to the self-intersection of a highly curved flame iso-surface, which leads to local annihilation at the point of intersection as the enveloped mixture is depleted. With a rise in turbulence …
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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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Radiation of strongly interacting particles by thermal sources: Violation of the Stefan-Boltzmann law
… that is high enough for the emitted particles to self-interact. Particles emitted from a hot thermal source by means of Hawking radiation could self- interact. With such strong interactions, the Stefan-Boltzmann law would not accurately describe the properties of the radiation. This thesis …
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Collective effects in multi-field inflation
… to the bosonic O(N) vector model with quartic self interaction minimally coupled to gravity and show how this may be used to model the quantum to classical transition out of inflation.
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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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Functional characterization of the cell division protein MinE from the Gram-negative coccus Neisseria gonorrhoeae
… and aa 57--72) were responsible for MinDNg interaction. Furthermore, by mutating five conserved MinENg residues (A18, L22, R30, K53 and E67), I discovered that the N-terminus of MinENg (aa 1--30) was essential for MinDNg binding and recruitment to the coiled subcellular architecture formed …
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Wave interactions in three-dimensional boundary layers
The roles of weakly nonlinear triad interactions and the self-interaction of primary instabilities in the transition-to-turbulence process in three-dimensional boundary layers are investigated. Resonant triad interactions are studied in the boundary layer on the leading edge of a swept wing under …
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Probing the dynamical response of organic molecules to intense laser pulses
… of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We …
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Geometrical and nonperturbative aspects of low dimensional field theories
… spaces. We show that, for a certain choice of self-interaction, these models are all self-dual and analyze the resulting Bogomol'nyi equations in the BPS limit using techniques from dynamical systems theory. Our analysis is then extended to topologically massive gauge fields. We conclude with a …
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New aspects of black hole scalarization in alternative theories of gravity
… (instability-driven) coupling and a non-linear self-interaction, leading to \emph{mixed scalarization}. We show that the tachyonic coupling dominates the scalarization, while the non-linear coupling slightly extends the range of hairy solutions and influences their stability and entropy. In the …
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Design of protein-protein interaction specificity using computational methods and experimental library screening
Computational design of protein-protein interaction specificity is a powerful tool to examine and expand our understanding about how protein sequence determines interaction specificity. It also has many applications in basic bioscience and biotechnology. One of the major challenges for design is …
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