Search for dissertations about: "functional calculations"

Showing result 16 - 20 of 435 swedish dissertations containing the words functional calculations.

  2. 16. Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder

    Author : Andreas Kissavos; Igor Abrikosov; Hubert Ebert; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Mathematical physics; Theoretical Physics; Muffin-Tin Orbital method; Calculations; Magnetism; Lloyd’s formula; Mathematical physics; Matematisk fysik;

    Abstract : Accurate electronic structure calculations are becoming more and more important because of the increasing need for information about systems which are hard to perform experiments on. Databases compiled from theoretical results are also being used more than ever for applications, and the reliability of the theoretical methods are of utmost importance. READ MORE

  4. 17. Density functional calculations of optical spectra and narrow band systems

    Author : Anna Delin; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik; Fysik; Physics;

    Abstract : A calculational method, based on density functionaltheory, has been used to calculate optica spectra for a wide range of systems,as well as ground-state properties of some narrow-band systems. A systematic study of the trends in the optical properties of the 4Brefractory metal compounds has been performed. READ MORE

  5. 18. Distorted Space and Multipoles in Electronic Structure Calculations

    Author : Fredrik Bultmark; Lars Nordström; Susanne Mirbt; Olle Eriksson; Sergej Savrasov; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; materials science; condensed matter theory; density functional theory; Magnetism; Atomic and molecular physics; Atom- och molekylfysik;

    Abstract : This thesis concerns methods for electronic structure calculations and some applications of the methods. The augmented planewave (APW) basis set and it’s relatives LAPW (linearised APW) and APW+lo (local orbitals) have been widely used for electronic structure calculations. READ MORE

  6. 19. 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. 20. Catalytic Water Production from First-Principles Calculations

    Author : Gustav Karlberg; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; platinum; Monte Carlo; first-principles; hydroxyl; transition metals; density functional theory DFT ; Metropolis; oxygen; water; water production reaction; hydrogen;

    Abstract : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. READ MORE