Sökning: "TDDFT"

Visar resultat 6 - 10 av 12 avhandlingar innehållade ordet TDDFT.

  1. 6. Electronic characterization of molecules with application to organic light emitting diodes

    Författare :Emil Jansson; Hans Ågren; Leif Eriksson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; OLED; DFT; Marcus theory; Response theory; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : The presented thesis is devoted to the field of organic light emittingdiodes (OLEDs). Time-dependent Kohn-Sham density functional theory(TDDFT) is applied in order to eludicate optical properties such as fluorescence andphosphorescence for some of the most important materials. LÄS MER

  3. 7. Transport phenomena in quantum wells and wires in presence of disorder and interactions

    Författare :Valeria Vettchinkina; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; time-dependent density-functional theory; disorder; electron correlation; Lowdimensional semiconducting systems; transport phenomena; Fysicumarkivet F:2012:Vettchinkina;

    Sammanfattning : Present-day electronics employ circuits of smaller and smaller dimensions, and today the length scales are so small that the laws of physics which rule micro-cosmos, quantum mechanics, become directly important. This thesis reports on theoretical work on electron transport in different nanostructures. LÄS MER

  4. 8. 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

  5. 9. Luminescence properties of flexible conjugated dyes

    Författare :Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

    Sammanfattning : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. LÄS MER

  7. 10. Spin-Orbit and Spin-Spin Coupling in the Triplet State

    Författare :Sathya Sai Ramakrishna Raj Perumal; Hans Ågren; Ulf Wahlgren; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Spin-spin; Spin-Orbit; D and E parameters; ZFS; graphene; TMM; OXA; diradicals; tris 8-hydroxyquinonline aluminium; magnetic anisotropy; magnetism; triplet;

    Sammanfattning : The underlying theory of “Spin” of an electron and its associated inter-actions causing internal fields and spectral shift to bulk-magnetism iswell established now. Our understanding of spin properties is significant andmore useful than ever before. LÄS MER