Search for dissertations about: "A. Kohn"
Showing result 11 - 15 of 30 swedish dissertations containing the words A. Kohn.
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11. Molecular Quadratic Response Properties with Inclusion of Relativity
Abstract : This thesis concerns quadratic response properties and their application to properties in Jablonski diagrams such as resonant two-photon absorption and excited state absorption. Our main interest lies in optical power limiting applications, and in this context, molecules containing heavy metal atoms prove superior. READ MORE
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12. Fock Matrix Construction for Large Systems
Abstract : This licentiate thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree--Fock calculations. READ MORE
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13. Magnetism and Structure in Metallic Multilayers
Abstract : The interplay between magnetism and structure has been studied in magnetic multilayers by electronic structure calculations based on density functional theory and analyzed in terms of models. The main ideas behind the Korringa-Kohn-Rostocker Green’s function method are described and the implementation of the coherent potential approximation is outlined. READ MORE
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14. Quantum Chemistry for Large Systems
Abstract : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. READ MORE
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15. Matrix Algebra for Quantum Chemistry
Abstract : This thesis concerns methods of reduced complexity for electronic structure calculations. When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. READ MORE