Search for dissertations about: "Hartree-Fock calculation"
Showing result 1 - 5 of 6 swedish dissertations containing the words Hartree-Fock calculation.
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1. Matrix Algebra for Quantum Chemistry
Abstract : This thesis concerns methods of reduced complexity for electronic structure calculations. When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. READ MORE
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2. Sparse Matrices in Self-Consistent Field Methods
Abstract : This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. READ MORE
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3. Gamow -Teller Beta Decay in Drip Line Nuclei
Abstract : Before radioactive ion beams became available, the Gamow-Teller (GT) giant resonance was studied using charge-exchange reactions such as (p,n) and (He,t). In beta-stable nuclei, which can be used as targets, the GT giant resonance lies above the ground state of the mother nucleus. READ MORE
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4. Cluster model of disordered systems : application to doped semiconductors and a simple model polymer
Abstract : In this thesis we study with an extended cluster model calculation the combined effect of disorder and electron-electron interaction on the electronic structure of doped semiconductors and a simple model polymer chain. First a one-band model using a Hartree calculation is compared to other authors result for the impurity band using less realistic Hamiltonians. READ MORE
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5. Theoretical Study of the Electronic Factor in Electron Transfer Reactions
Abstract : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. READ MORE