Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"Electronic Correlation"”.
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Accounting for Strong Electronic Correlation in Metalloproteins
… standpoint, accurately modelling the electronic structure of the OEC and other metalloproteins \emph{ab initio} is difficult, due to two challenges. Firstly, there is that of the strong electronic correlation present due to the partially-filled $3d$-subshells of the transition metal …
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Accurate Treatments of Electronic Correlation: Phase Transitions in an Idealized 1D Ferroelectric and Modelling Experimental Quantum Dots
… very complicated wave functions that incorporate correlation between the electrons. Additionally, QMC has O(N3) scaling verses exponential scaling for methods such as Conguration Interaction and “exact diagonalization"", and it’s perfect parallelism allows one to speed up computation with little …
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Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
… applications. To accurately calculate the electronic properties of these systems from first principles, it is important to appropriately account for electronic correlation effects. Density functional theory (DFT) has been one of the most popular methods to perform calculations on correlated …
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Accurate Treatments of Electronic Correlation: Phase Transitions in an Idealized One-Dimensional Ferroelectric and Modelling Experimental Quantum Dots
… is contrasted with a large set of commonly used electronic structure methods including MSFT, KLI, LSDA, and CCSD, and in the second we scrutinize whether SDW states truly exist as predicted by LSDA. In conjunction with the Computational Electronics Group at the Beckman Institute, we have …
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Constrained Density-Functional Theory--Configuration Interaction
… thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of …
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Models for transition metal oxides and for protein design
… when using these methods for predicting the electronic structure and total energy of transition metal oxides. We demonstrate that the LDA+U method, in which localized d electrons are treated with a Hubbard-like model, gives considerably better predictions in band gap, magnetization, lattice …
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Improving first principles-based methods for correlated materials modeling
… as a cost-effective tool for determining the electronic structure of matter has continued to grow in most scientific fields. However, the mean-field description offered by semi-local approximations to the exchangecorrelation (xc) functional within DFT becomes severely limiting while studying …
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Automated Implementation of Advanced Electronic Structure Methods
… the development of advanced many-body electronic structure methods. However, the derivation and efficient implementation of these theories constitute a significant bottleneck. As the rank of the associated tensors increases, the governing equations explode in complexity, rendering …
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First-principles Studies of Lattice Vibration and Electron Topology
… to electrons (main thread I), and topology in electronic structures (main thread II). In main thread I, a non-uniform phonon sampling scheme based on non-diagonal supercells is proposed for the first time, which minimises the computational cost of phonon calculations and provides higher …
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Aromaticity Across States: A Framework for Reactivity and Structure in Organic Systems
… can be tuned by light, metal coordination, or electronic effects. This dissertation investigates how changes in aromaticity across electronic states can be harnessed to explain and predict reactivity and molecular structure. In the first part, we identify the criteria for transition metals to …
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Study of localization and correlation effects in disordered electronic systems
… to study the effects of localization and electronic correlation in disordered electronic systems so as to see their role in bringing about or affecting, independently or in combination, such features as the metal-insulator transition, response functions like the frequencydependent …
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Elektronen-Energieverlustspektroskopie von quasi-eindimensionalen Kupraten und Vanadaten
… and experimental investigation of the electronic structure of quasi one-dimensional cuprates and vanadates. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function of Li2CuO2, CuGeO3, V2O5 and NaV2O5. The comparison between the …