Sökning: "orbital localization"
Visar resultat 1 - 5 av 7 avhandlingar innehållade orden orbital localization.
1. Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation
Sammanfattning : 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. LÄS MER
2. New Approaches to Large-Scale Electronic Structure Calculations
Sammanfattning : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. LÄS MER
3. Multi-species systems in optical lattices : From orbital physics in excited bands to effects of disorder
Sammanfattning : In this thesis we explore different aspects of the physics of multi-species atomic systems in optical lattices. In the first part we will study cold gases in the first and second excited bands of optical lattices - the p and d bands. LÄS MER
4. Heavy Metal Compounds and Hydrogen Storage Materials from Ab Initio Calculations
Sammanfattning : In principle, most of the properties of solids can be determined by their electronic structures. So the understanding of electronic structures is essential. This thesis presents two classes of materials using ab initio method based on density functional theory. LÄS MER
5. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Sammanfattning : 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. LÄS MER
