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Showing 1 to 12 of 12 for “"Hartree-Fock Theory"”.
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Approximate Spin Extended Hartree-Fock theory
… C₂, are particularly interesting as Restricted Hartree-Fock (RHF) theory fails to provide an adequate description of these systems at their equilibrium geometries. The results of this work indicate that Approximate SpinExtended Hartree-Fock (ASEHF) theory provides a qualitatively acceptable …
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Holomorphic Hartree-Fock Theory: Moving Beyond the Coulson-Fischer Point
… interaction (NOCI) using a basis of multiple Hartree-Fock (HF) states has been proposed to predict electronic energies in this type of system. However, NOCI has previously been hindered by the disappearance of HF states as the molecular structure changes, creating kinks and discontinuities in …
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Optimization Problems in Hilbert Space with POSS Complexes.
… methods in classical physics, we derive the Hartree-Fock theory from canonical quantization. Following a development of density functional theory, many-body perturbation theory, and other techniques of computational condensed matter physics, we perform a systematic study of metal-polyhydride …
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Electronic Structures of Cadmium Sulfide and Zinc Oxide
… calculation of cadmium sulfide uSing ~ initio Hartree-Fock theory with nonlocal exchange is presented. Both polarization and relaxation corrections are included, and the resulting band structure is compared with the available optical data. The band gap is found to be direct and equal to 7.1 eVe …
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The Unreasonable Usefulness of Approximation by Linear Combination
… exact. These techniques are first applied to Hartree-Fock theory and then we attempt to design a linear scaling massively parallel electron correlation strategy based on second order perturbation theory.
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The x-ray edge in alkali metals and alloys, an ab-initio study
… pseudopotentials are implemented in the Hartree Fock formalism to study the local electronic response to X-Ray absorption in alkali metals and alloys. The pseudopotentials are tested in a variety of environments and results are compared to full core Hartree Fock results and experiment. It …
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The X-Ray Edge in Alkali Metals and Alloys: An Ab-Initio Study
… pseudopotentials are implemented in the Hartree Fock formalism to study the local electronic response to X-Ray absorption in alkali metals and alloys. The pseudopotentials are tested in a variety of environments and results are compared to full core Hartree Fock results and experiment. It …
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Feynman-Dyson perturbation theory applied to model linear polyenes
… in this thesis, the Feynman-Dyson perturbation theory, developed from quantum field theory, was employed in semiempirical calculations on trans - polyacetylene. A variety of soliton-like excited states of the molecule were studied by the PPP-UHF-RPA method. The results of this study provide …
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A study of the molecular behavior in the vibronic and excitonic properties of silicon nanoparticles
… well with vibrational modes calculated using Hartree-Fock theory through the GAMESS package. The Raman peaks offer direct evidence of stretched Si-Si surface dimers in the reconstructed particle, which have been suggested to be the source of its optical activity. The peak positions and FWHM's, …
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Electronic Properties of Cuprous-Chloride and Cuprous-Bromide
… calculation of cuprous chloride using ab initio Hartree-Fock theory with nonlocal exchange is presented. Both polarization and relaxation corrections are included, and the resulting band structure is compared with the available optical data. Contrary to previous speculation, the band gap is found …
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Electronic properties of cuprous chloride and cuprous bromide
… calculation of cuprous chloride using ab initio Hartree-Fock theory with nonlocal exchange is presented. Both polarization and relaxation corrections are included, and the resulting band structure is compared with the available optical data. Contrary to previous speculation, the band gap is found …
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Photoionization of atoms with ultrashort XUV laser pulses at extreme intensities
… are analysed. Furthermore, different levels of theory are applied for one-dimensional model atoms, providing a systematically manner to pinpoint the features induced by coherent and correlated electron dynamics. To this end, the exact solution of the time-dependent Schrödinger equation is …