Sökning: "quadratic density functional"

Visar resultat 1 - 5 av 8 avhandlingar innehållade orden quadratic density functional.

  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. Nonparametric Statistical Inference for Entropy-type Functionals

    Författare :David Källberg; Oleg Seleznjev; Timo Koski; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; entropy estimation; Rényi entropy; divergence estimation; quadratic density functional; U-statistics; consistency; asymptotic normality; Poisson convergence; stationary m-dependent sequence; inter-point distances; entropy maximizing distribution; two-sample problem; approximate matching; Mathematical Statistics; matematisk statistik;

    Sammanfattning : In this thesis, we study statistical inference for entropy, divergence, and related functionals of one or two probability distributions. Asymptotic properties of particular nonparametric estimators of such functionals are investigated. We consider estimation from both independent and dependent observations. LÄS MER

  4. 3. Non-Perturbative Quantum Field Theory in Extreme Environments

    Författare :Per Liljenberg; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; pair production; Bose-Einstein condensation; functional representation; Schwinger model; external field; boson stars; temperature; magnetisation;

    Sammanfattning : The aim of this thesis is to describe some physical systems which can be treated by non-perturbative methods in quantum field theory. In the thesis we study systems described by quadratic Hamiltonians, possibly extended with an external electromagnetic field and/or with a thermal heat bath. LÄS MER

  5. 4. Photophysical Properties of Organic and Organometallic molecules

    Författare :Oscar Rubio Pons; KTH; []
    Nyckelord :molecule; two-photon absorption; singlet-triplet. spin-orbit; CASSCF; emission; phosphorescence; DFT; B3LYP;

    Sammanfattning : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. LÄS MER

  7. 5. Quantum chemical calculations of non-linear optical absorption

    Författare :Peter Cronstrand; KTH; []
    Nyckelord :quantum chemical; non-linear optical; multi-photon absorption;

    Sammanfattning : This thesis represents a quantum chemical treatise ofvarious types of interactions between radiation and molecularsystems, with special emphasis on the nonlinear opticalprocesses of Multi-Photon Absorption and Excited StateAbsorption. Excitation energies, transition dipole moments,two-photon and three-photon tensor elements have beencalculated from different approaches; density functional theoryandab-initiotheory, employing different orders ofcorrelation treatment with the purpose to provide accuratevalues as well as evaluate the quality of the lower ordermethods. LÄS MER