Search for dissertations about: "natural orbitals"
Showing result 1 - 5 of 87 swedish dissertations containing the words natural orbitals.
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1. Computational Atomic Structures Toward Heavy Element Research
Abstract : We are interested in complex electronic structures of various atomic and ionics systems. We use an ab initioapproach, the multiconfigurational Dirac-Hartree-Fock (MCDHF), to compute atomic structures and properties. READ MORE
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2. Ultrafast Probing of CO Reactions on Metal Surfaces : Changes in the molecular orbitals during the catalysis process
Abstract : This thesis presents experimental studies of three different chemical reaction steps relevant for heterogeneous catalysis: dissociation, desorption, and oxidation. CO on single-crystal metal surfaces was chosen as the model systems. READ MORE
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3. Angle-Dependent Electron Spectroscopy Studies of C60 Compounds and Carbon Nanotubes
Abstract : Fullerenes have been shown to constitute a prototypical building block for truly nanometer-sized devices and exotic nanounit-based materials, e.g., high-temperature superconductors. READ MORE
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4. Theoretical methods for the electronic structure and magnetism of strongly correlated materials
Abstract : In this work we study the interesting physics of the rare earths, and the microscopic state after ultrafast magnetization dynamics in iron. Moreover, this work covers the development, examination and application of several methods used in solid state physics. The first and the last part are related to strongly correlated electrons. READ MORE
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5. Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation
Abstract : We describe the rare-earth elements using the Hubbard I approximation. We show that the theory reproduces the cohesive properties, like the volume and bulk modulus, and we find an excellent agreement between theory and experiment for the (inverse) photo emission spectra of the valence band. READ MORE