Search for dissertations about: "density fitting"
Showing result 1 - 5 of 44 swedish dissertations containing the words density fitting.
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1. New Approaches to Large-Scale Electronic Structure Calculations
Abstract : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. READ MORE
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2. Extending the Reach of Accurate Wavefunction Methods
Abstract : Multiconfigurational quantum chemistry methods, and especially the multiconfigurational self-consistent field (MCSCF) and multireference perturbation theory (MRPT2), are powerful tools, particularly suited to the accurate modeling of photochemical processes and transition metal catalysis. However, they are limited by their high computational cost compared to other methods, especially density functional theory. READ MORE
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3. Thermodynamic properties of humid air and their application in advanced power generation cycles
Abstract : Water or steam is added into the working fluid (often air) in gas turbines to improve the performance of gas turbine cycles. A typical application is the humidified gas turbine that has the potential to give high efficiencies, high specific power output, low emissions and low specific investment. READ MORE
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4. Constitutive models based on dislocation density : formulation and implementation into finite element codes
Abstract : Correct description of the material behaviour is an extra challenge in simulation of the materials processing and manufacturing processes such as metal forming. Material models must account for varying strain, strain rate and temperature, and changing microstructure. READ MORE
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5. Studies of Self-interaction Corrections in Density Functional Theory
Abstract : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. READ MORE
