Sökning: "Kohn-Sham density functional theory"
Visar resultat 1 - 5 av 16 avhandlingar innehållade orden Kohn-Sham density functional theory.
1. Foundation of Density Functionals in the Presence of Magnetic Field
Sammanfattning : This thesis contains four articles related to mathematical aspects of Density Functional Theory.In Paper A, the theoretical justification of density methods formulated with current densities is addressed. It is shown that the set of ground-states is determined by the ensemble-representable particle and paramagnetic current density. LÄS MER
2. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Sammanfattning : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. LÄS MER
3. Molecular Quadratic Response Properties with Inclusion of Relativity
Sammanfattning : 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. LÄS MER
4. Matrix Algebra for Quantum Chemistry
Sammanfattning : 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. LÄS MER
5. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods
Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER