Search for dissertations about: "paramagnetic current density functionals"

Found 2 swedish dissertations containing the words paramagnetic current density functionals.

  2. 1. Foundation of Density Functionals in the Presence of Magnetic Field

    Author : Andre Laestadius; Michael Benedicks; Trygve Helgaker; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Current density functional theory; Hohenberg-Kohn theorems; paramagnetic current density functionals; Kohn-Sham theory; Levy-Lieb functional; variational principle; N-representable; degeneracy; Mathematics; Matematik;

    Abstract : 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. READ MORE

  4. 2. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation

    Author : Shehryar Khan; Michael Odelius; Jozef Kowalewski; Juha Vaara; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; quantum chemistry; zero-field splitting; kemisk fysik; Chemical Physics;

    Abstract : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. READ MORE