Sökning: "density-functional-theory"

Visar resultat 11 - 15 av 580 avhandlingar innehållade ordet density-functional-theory.

  1. 11. Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory

    Författare :Theanne Schiros; Anders Nilsson; John Hemminger; Stockholms universitet; []
    Nyckelord :water; hydroxyl; metal; surfaces; x-ray spectroscopy; density functional theory; bonding; fuel cell; kemisk fysik; Chemical Physics;

    Sammanfattning : Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. LÄS MER

  3. 12. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning

    Författare :Alexander Lindmaa; Rickard Armiento; Igor Abrikosov; Torbjörn Björkman; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Sammanfattning : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. LÄS MER

  4. 13. Interactions of molecules and solids within the density-functional theory

    Författare :Ylva Andersson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; exchange-correlation energy; heteroepitaxy; effective-medium theory; van der Waals interactions; total energy; density-functional theory;

    Sammanfattning : .... LÄS MER

  5. 14. Subsystem functionals in density functional theory

    Författare :Richard Armiento; KTH; []
    Nyckelord :;

    Sammanfattning : .... LÄS MER

  7. 15. Density functional theory for molecular properties

    Författare :Branislav Jansik; KTH; []
    Nyckelord :;

    Sammanfattning : .... LÄS MER