Search for dissertations about: "basis-sets"
Showing result 1 - 5 of 11 swedish dissertations containing the word basis-sets.
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1. Computer Simulations in Materials Physics: Time-scales and Accuracy
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
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2. Application and development of quantum chemical methods. Density functional theory and valence bond theory
Abstract : This thesis deals with two disjoint subdiciplines of quantum chemistry. One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB). READ MORE
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3. On the role of the electron-electron interaction in two-dimensional quantum dots and rings
Abstract : Many-Body Perturbation Theory is put to test as a method for reliable calculations of the electron-electron interaction in two-dimensional quantum dots. We show that second order correlation gives qualitative agreement with experiments on a level which was not found within the Hartree-Fock description. READ MORE
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4. Ab initio modeling of xanthate adsorption on ZnS surfaces
Abstract : Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. READ MORE
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5. Theoretical modelling of thin film growth in the B-N system
Abstract : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. READ MORE