Search for dissertations about: "Hartree-Fock method"
Showing result 1 - 5 of 23 swedish dissertations containing the words Hartree-Fock method.
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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. Influence of Nuclear Structure on Decay Properties of Heavy Nuclei
Abstract : This dissertation deals with the effects of nuclear structure on the α-decay properties, and on the fission-yielddistributions from the decay of heavy nuclei. The nuclear-structure and decay properties of superheavynuclei is one of the central topics for investigation. READ MORE
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4. Quantum Chemistry for Large Systems
Abstract : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. READ MORE
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5. Efficient Density Matrix Methods for Large Scale Electronic Structure Calculations
Abstract : Efficient and accurate methods for computing the density matrix are necessary to be able to perform large scale electronic structure calculations. For sufficiently sparse matrices, the computational cost of recursive polynomial expansions to construct the density matrix scales linearly with increasing system size. READ MORE
