Search for dissertations about: "theoretical atomic physics"
Showing result 1 - 5 of 202 swedish dissertations containing the words theoretical atomic physics.
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1. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Abstract : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. READ MORE
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2. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Abstract : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. READ MORE
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3. Theoretical Atomic Spectroscopy of Earthbound and Stellar Plasma
Abstract : Motivated by spectroscopic analysis of astrophysical and laboratory plasma, this thesis concerns the fundamental structure and spectral properties of atoms and their ions. The multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used to predict the emission or absorption of radiation, by atomic systems in general, and of heavy and highly charged ions in particular. READ MORE
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4. Solving the quantum scattering problem for systems of two and three charged particles
Abstract : A rigorous formalism for solving the Coulomb scattering problem is presented in this thesis. The approach is based on splitting the interaction potential into a finite-range part and a long-range tail part. In this representation the scattering problem can be reformulated to one which is suitable for applying exterior complex scaling. READ MORE
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5. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion
Abstract : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. READ MORE