Search for dissertations about: "Hartree-Fock method"

Showing result 11 - 15 of 23 swedish dissertations containing the words Hartree-Fock method.

  2. 11. Density Functionals for Dynamic Linear Response in Finite Systems

    Author : Maria Hellgren; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This dissertation investigates a new method for obtaining excited-state properties of finite, many-electron systems such as atoms, molecules and nano-systems. The method combines the merits of many-body perturbation theory and time-dependent perturbation theory and yields approximate density response functions which preserve basic physical conservation laws. READ MORE

  4. 12. Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory

    Author : Matti Hellström; Kersti Hermansson; Peter Broqvist; Daniel Spångbeg; Jörg Behler; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; catalysis; density functional theory; SCC-DFTB; band-filling correction;

    Abstract : This thesis discusses the chemistry and physics of Cu and H2O on ZnO surfaces, based primarily on results from quantum chemical calculations. The underlying context is heterogeneous catalysis, where Cu/ZnO-mixtures are used in the industrial synthesis of methanol and in the water gas shift reaction. READ MORE

  5. 13. Numerical Renormalization, Doped Antiferromagnets, and Statistics - Topics in Low Dimensional Physics

    Author : Martin Andersson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Josephson junctions; matrix-product states; fictitious flux; phase-separation; renormalization; stripes; t-J model; anyons; DMRG;

    Abstract : The first part of the thesis deals with so called numerical renormalization group methods, and in particular the density-matrix renormalization group (DMRG). This method performs extremely well for large one-dimensional quantum systems like spin-chains and Hubbard models. READ MORE

  6. 14. Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach

    Author : Riccardo Volpi; Mathieu Linares; Sven Stafström; Martijn Kemerink; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. READ MORE

  7. 15. Quantum chemical calculations of electron paramagnetic resonance of biological radicals

    Author : Maria Engström; Shashi Karna; Linköpings universitet; []
    Keywords : ;

    Abstract : The aim of this thesis was to use state-of-the-art quantum chemical calculations of electron paramagnetic resonance (EPR) with applications to radicals in biomolecular systems. Special emphasis has been devoted to investigations of structure-to-property relations of amino acid radicals and spin labels in proteins. READ MORE