Search for dissertations about: "density functional method"
Showing result 1 - 5 of 271 swedish dissertations containing the words density functional method.
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1. Nonlocal Correlations in Density Functional Theory
Abstract : In Density Functional Theory, the widely used local and semilocal approximations to the exchange-correlation energy, the local density approximation (LDA) and the generalized gradient approximations (GGAs), lack a physical description of truly nonlocal correlation effects, which are absolutely essential for a proper description of soft matter. A scheme is proposed that provides a basis for systematic improvements beyond LDA and GGA, including correlations at intermediate and long range, giving rise to bonds of pure van der Waals type as well as more intricate, intermediate-range correlation bonds. READ MORE
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2. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
Abstract : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. READ MORE
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3. Manganese and Iron Heterodimers and Homodimers in Enzymes : Insights from Density Functional Theory
Abstract : The enzyme ribonucleotide reductase (RNR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides, the building blocks of DNA, and is essential for all organisms. Canonical class I RNR R2 proteins use a diiron cofactor to generate a tyrosyl radical, which is required for catalysis. READ MORE
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4. Van der Waals Interactions in Density Functional Theory
Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE
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5. Efficient Density-Functional-Based Calculational Methods for Surfaces
Abstract : During the last decades, computer simulations have become an important tool for the study of elementary surface processes, such as atomic and molecular adsorption, diffusion of ad-atoms and surface recombination. The knowledge gained by such studies can be used to understand and develop technologically important processes such as catalysis and crystal growth. READ MORE
