Sökning: "fully-relativistic method"

Hittade 3 avhandlingar innehållade orden fully-relativistic method.

  1. 1. Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling

    Författare :Leonid Pourovskii; Igor Abrikosov; Bruce Harmon; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; first principles simulations; transition metal alloys; surface segregations; fully-relativistic method; Monte Carlo method; Fysik; Physics; Fysik; fysik; Physics;

    Sammanfattning : The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces.A fully relativistic generalization of the exact muffin-tin orbitals (EMTO) method has been developed. LÄS MER

  3. 2. Computational Atomic Structure: Applications to Astrophysics and Nuclear Structure

    Författare :Asimina Papoulia; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis deals with the modelling of atoms and ions. In heavy systems, where the effect of the nuclear size must be considered, a fully relativistic treatment based on the Dirac-Coulomb Hamiltonian is needed. LÄS MER

  4. 3. Ab initio study of transition metal carbides and actinide compounds

    Författare :Weiwei Sun; Pavel Korzhavyi; Igor Di Marco; Börje Johansson; Leon Petit; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Computational material science; material physics; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : Two classes of materials are investigated using ab intio methods based on density functional theory. The structural properties, electronic structure and thermodynamic properties of binary and ternary transition metal carbides are discussed in details. In addition, two actinide compounds will be presented. LÄS MER