Search for dissertations about: "Pseudo Atomic Orbitals"

Found 2 swedish dissertations containing the words Pseudo Atomic Orbitals.

  2. 1. Computer Simulations in Materials Physics: Time-scales and Accuracy

    Author : Urban Engberg; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; basis sets; computer simulations; pseudopotentials; materials physics; density functional theory; transition state theory; O N ; quantum Monte Carlo;

    Abstract : Computer simulations are expected to play an increasingly important role within materials physics in the future. Owing to a combination of accurate physical approximations, improved implementations of these approximations, and the exponentially increasing power of computers, problems can now be solved on length and time-scales which were unimaginable only a decade ago. READ MORE

  4. 2. Electronic structure studies of carbon based nanomaterials

    Author : Mattias Hjort; David Tomanek; Linköpings universitet; []
    Keywords : ;

    Abstract : This thesis deals with theoretical investigations of the electronic structure of conjugated carbon based materials. Novel materials like the C60 fullerene and the carbon nanotubes, but also the more well known, but closely related, graphite phase of carbon were studied. READ MORE