Sökning: "local-density-approximation"

Visar resultat 1 - 5 av 24 avhandlingar innehållade ordet local-density-approximation.

  1. 1. Calculations of electronic properties of metal clusters, fullerenes and molecules adsorbed on surfaces

    Författare :Bo Wästberg; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; inverse photoemission; fullerenes; photoionisation; local density approximation; multiple scattering; shape resonances; x-ray absorption near-edge structure; chemisorption; clusters;

    Sammanfattning : .... LÄS MER

  3. 2. Structure and energetics of kappa alumina (-Al2O3) calculated from first principles

    Författare :Yashar Yourdshahyan; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; electronic properties; structure; plane-waves; local-density-approximation; stability; ceramics materials; Al2O3 K-phase; pseudopotentials; density-functional theory;

    Sammanfattning : .... LÄS MER

  4. 3. Application of cluster calculations for the interpretation of electron and ion emission from ionic crystals

    Författare :Erik Westin; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; local density approximation LDA ; laser induced desorption; alkaline-earth halogens; surface states; ionic crystals; electronic structure;

    Sammanfattning : .... LÄS MER

  5. 4. van der Waals Density Functionals

    Författare :Ylva Andersson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals molecules; physisorption; van der Waals interactions; density-functional theory; exchange-correlation energy; scanning-force microscopy; adhesion;

    Sammanfattning : Methods using local or semi local approximations (LDA, GGA etc.) for the exchange-correlation energy in the density-functional theory (DFT) do not include van der Waals interactions. LÄS MER

  7. 5. Calculations of electronic structures with applications to transport properties and to low energy electron diffraction

    Författare :Jesper Neve; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The content of this thesis can be divided into two topics. The first topic is the calculation of the electronic structure of solids and clusters within the local density approximation. LÄS MER