Sökning: "four-component Hartree-Fock theory"

Hittade 2 avhandlingar innehållade orden four-component Hartree-Fock theory.

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

   Författare :Johan Henriksson; Patrick Norman; Juha Vaara; Linköpings universitet; []
   Nyckelord :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;

   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

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

   Författare :Thomas Fransson; Patrick Norman; Christoph Jacob; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : 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. LÄS MER