Search for dissertations about: "density functional theory"

Showing result 16 - 20 of 609 swedish dissertations containing the words density functional theory.

  2. 16. Subsystem functionals in density functional theory

    Author : Richard Armiento; KTH; []
    Keywords : ;

    Abstract : .... READ MORE

  4. 17. Density functional theory for molecular properties

    Author : Branislav Jansik; KTH; []
    Keywords : ;

    Abstract : .... READ MORE

  5. 18. Density functional theory applied to phosphorescence

    Author : Ingvar Tunell; KTH; []
    Keywords : ;

    Abstract : .... READ MORE

  6. 19. The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations

    Author : Rickard Armiento; Göran Grimvall; Jens K. Nörskov; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Abstract : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. READ MORE

  7. 20. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

    Author : Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. READ MORE