Search for dissertations about: "four-component Hartree-Fock theory"

Found 2 swedish dissertations containing the words four-component Hartree-Fock theory.

  1. 1. Molecular Quadratic Response Properties with Inclusion of Relativity

    Author : Johan Henriksson; Patrick Norman; Juha Vaara; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; relativistic quantum chemistry; molecular physics; clamping levels; four-component Hartree-Fock theory; Kohn-Sham density functional theory; response theory; nonlinear optics; second-harmonic generation; two-photon absorption; excited state properties; optical power limiting; Computational physics; Beräkningsfysik;

    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

  2. 2. X-ray spectroscopies through damped linear response theory

    Author : Thomas Fransson; Patrick Norman; Christoph Jacob; Linköpings universitet; []

    Abstract : In order to reach a fundamental understanding of interactions between electromagnetic radiation and molecular materials, experimental measurements need to be supplemented with theoretical models and simulations. With the use of this combination, it is possible to characterize materials in terms of, e.g. READ MORE