Sökning: "Density functional perturbation theory"
Visar resultat 16 - 20 av 20 avhandlingar innehållade orden Density functional perturbation theory.
16. Calculation of magnetism and its crystal structure dependence
Sammanfattning : The subject of the present thesis is a theoretical investigation of magnetism and its crystal structure dependence by means of electronic-structure calculations from first principles. The theoretical treatment is based on density functional theory and the so called linear muffin-tin orbital method is used in its full-potential version as well as in an atomic sphere approximation. LÄS MER
17. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers
Sammanfattning : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. LÄS MER
18. Computational Studies of Metalloenzymes
Sammanfattning : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. LÄS MER
19. Electronic Structure of intrinsic and doped Silicon Carbide and Silicon
Sammanfattning : Silicon (Si) is the most exploited material within the semiconductor device technology, mainly due to its relatively good electron and hole mobilities and the simplicity to fabricate and process the material. Silicon carbide (SiC) has, however, a wider band gap, a higher breakdown electric field strength, and a higher thermal conductivity, which makes SiC one of the most promising materials for high-power devices. LÄS MER
20. Studies of Local Interactions between and within Proteins using Site-Directed Labeling Techniques
Sammanfattning : Proteins are essential participants in virtually all cellular processes. The key to the understanding of the function of a certain protein is a detailed knowledge about its atomic three-dimensional structure. LÄS MER