Sökning: "Density functional theory"

Visar resultat 11 - 15 av 611 avhandlingar innehållade orden Density functional theory.

  1. 11. Theory and Modelling of Functional Materials

    Författare :Vancho Kocevski; Jan Rusz; Christophe Delerue; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nanocrystals; graphene; alloys; density functional theory; optical properties; electronic properties; core-shell structures; semiconductors;

    Sammanfattning : The diverse field of material research has been steadily expanding with a great help from computational physics, especially in the investigation of the fundamental properties of materials. This has driven the computational physics to become one of the main branches of physics, allowing for density functional theory (DFT) to develop as one of the cornerstones of material research. LÄS MER

  3. 12. 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

  4. 13. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    Författare :Mikkel Jørgensen; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Methane oxidation; Mean-field approximation; Microkinetic modeling; Kinetic Monte Carlo; Nanoparticles; Entropy; CO oxidation; Catalysis;

    Sammanfattning : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. LÄS MER

  5. 14. 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

  7. 15. Materials Engineering Using Density Functional Theory

    Författare :Adrian Taga; KTH; []
    Nyckelord :condensed matter; electricity and magnetism;

    Sammanfattning : This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. LÄS MER