Search for dissertations about: "ab initio electronic structure calculations"

Showing result 21 - 25 of 78 swedish dissertations containing the words ab initio electronic structure calculations.

  2. 21. Electronic structure studies and method development for complex materials

    Author : Andreas Östlin; Levente Vitos; László Udvardi; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; electronic structure theory; density functional theory; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to describe and predict material properties. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. READ MORE

  4. 22. From the Electronic Structure of Point Defects to Functional Properties of Metals and Ceramics

    Author : David Andersson; Börje Johansson; Pavel Korzhavyi; Benjamin Burton; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; first principles; ab initio; density functional theory; Calphad; point defects; diffusion; solid electrolytes; oxygen storage materials; Material physics with surface physics; Materialfysik med ytfysik;

    Abstract : Point defects are an inherent part of crystalline materials and they influence important physical and chemical properties, such as diffusion, hardness, catalytic activity and phase stability. Increased understanding of point defects enables us to tailor the defect-related properties to the application at hand. READ MORE

  5. 23. First principles methods for electronic structure calculations of solids

    Author : Martin Springer; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; screened interaction; T-matrix; vertex function; GW approximation; Green function; density functional theory; gradient expansion; order N method; Physics; Fysik;

    Abstract : A straightforward gradient expansion of the exchange energy of a perturbed electron gas is performed. Studied perturbations range from very weak to those that produce, e.g., a silicon-like band structure with a band gap. READ MORE

  6. 24. Ab initio atomistic simulation of metals and multicomponent alloys

    Author : Fuyang Tian; Levente Vitos; Kalevi Kokko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

    Abstract : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). READ MORE

  7. 25. Ab initio simulations of vibrational and electronic structure evaluated against K-edge resonant inelastic X-ray scattering

    Author : Emelie Ertan; Michael Odelius; Laurent Duda; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; hydrogen bonding; ultra fast dynamics; density functional theory; multi-configurational calculations; kemisk fysik; Chemical Physics;

    Abstract : The work of this thesis is focused on investigation of electronic and molecular structure and dynamics a molecular species in solutions and minerals in relation to resonant inelastic X-ray scattering (RIXS). The studies have been carried out by means of quantum chemistry calculations using density functional theory (DFT) and multi-configurational methods and quantum dynamics simulations using wave packet dynamics and ab initio molecular dynamics. READ MORE