Search for dissertations about: "density of state"

Showing result 1 - 5 of 771 swedish dissertations containing the words density of state.

2. 1. Quantum State Analysis : Probability theory as logic in Quantum mechanics

   Author : Anders Månsson; Anders Karlsson; Gunnar Björk; Ingemar Bengtsson; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; quantum; quantum mechanics; state; state analysis; probability; probability theory; logic; Photonics; Fotonik;

   Abstract : Quantum mechanics is basically a mathematical recipe on how to construct physical models. Historically its origin and main domain of application has been in the microscopic regime, although it strictly seen constitutes a general mathematical framework not limited to this regime. READ MORE

4. 2. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning

   Author : Alexander Lindmaa; Rickard Armiento; Igor Abrikosov; Torbjörn Björkman; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   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

5. 3. Ground and Excited State Aromaticity : Design Tools for π-Conjugated Functional Molecules and Materials

   Author : Christian Dahlstrand; Henrik Ottosson; Miguel Solà; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; fulvene; fulvalene; polyfulvene; aromaticity; triplet state; excited state; Clar structure; polybenzenoid hydrocarbons PBH ; conjugated polymers; computational chemistry; optical spectroscopy; Kemi med inriktning mot organisk kemi; Chemistry with specialization in Organic Chemistry;

   Abstract : The main focus of this thesis is on the aromaticity of the ground state and electronically excited states of π-conjugated molecules and polymers, as well as how aromaticity is connected to their properties.The electronic structures of polybenzenoid hydrocarbons (PBHs) were explored through density functional theory (DFT) calculations and the π-component of the electron localization function (ELFπ). READ MORE

6. 4. DFT calculations of initial localized corrosion of aluminum : Influence of aqueous ad-layer, chloride ions, and intermetallic particles

   Author : Min Liu; Jinshan Pan; Ying Chen; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; aluminum alloys; alumina; chloride; surface adsorption; aqueous ad-layer; localized corrosion; corrosion initiation; work function; micro-galvanic effect; density-functional theory; Volta potential; scanning kelvin probe force microscopy; Kemi; Chemistry;

   Abstract : Localized corrosion of aluminum (Al, here including Al alloys) involves a series of physico-chemical processes at the interface between the metal and the aqueous ad-layer or the aqueous solution. The mechanisms that govern localized corrosion are quite complex and have been the subject of many experimental studies. READ MORE

7. 5. Foundation of Density Functionals in the Presence of Magnetic Field

   Author : Andre Laestadius; Michael Benedicks; Trygve Helgaker; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Current density functional theory; Hohenberg-Kohn theorems; paramagnetic current density functionals; Kohn-Sham theory; Levy-Lieb functional; variational principle; N-representable; degeneracy; Mathematics; Matematik;

   Abstract : This thesis contains four articles related to mathematical aspects of Density Functional Theory.In Paper A, the theoretical justification of density methods formulated with current densities is addressed. It is shown that the set of ground-states is determined by the ensemble-representable particle and paramagnetic current density. READ MORE