Search for dissertations about: "E. Ab initio calculations"
Showing result 1 - 5 of 41 swedish dissertations containing the words E. Ab initio calculations.
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1. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations
Abstract : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. READ MORE
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2. Theory of Disordered Magnets
Abstract : Studying magnetic properties of disordered alloys is important both for the understanding of phase transformations in alloys and from the point of view of fundamental issues of magnetism in solids. Disorder in a magnetic system can result in unconventional magnetic structures, such as spin glass, which have rather peculiar features. READ MORE
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3. Ab-initio description of mono-vacancies in metals and alloys
Abstract : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. READ MORE
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4. First-principles calculations of long-range intermolecular dispersion forces
Abstract : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. READ MORE
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5. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE
