Search for dissertations about: "cubic response theory"
Showing result 1 - 5 of 10 swedish dissertations containing the words cubic response theory.
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1. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation
Abstract : This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. READ MORE
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2. Derivation and application of response functions for nonlinear absorption and dichroisms
Abstract : This thesis is titled ’Derivation and application of response functions for nonlinear absorption and dichroisms’ and was written by Tobias Fahleson at the Division of Theoretical Chemistry & Biology at KTH Royal Institute of Technology in Sweden. It explores and expands upon theoretical means of quantifying a number of nonlinear spectroscopies, including two-photon absorption, resonant inelastic x-ray scattering, Jones birefringence, and magnetic circular dichroism. READ MORE
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3. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States
Abstract : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. READ MORE
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4. Theory and Application of the Mechanics of Graphene Sheets
Abstract : Starting from an atomistic approach, I derive a hierarchy of successively more simplified continuum elasticity descriptions for modeling the mechanical properties of suspended graphene sheets. It is shown that graphene sheets with clamped edges have an intrinsic nonlinear mechanical response due to a variable tension induced by stretching. READ MORE
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5. Development and characterization of damped cubic response functions with application to two-photon absorption
Abstract : Molecular response to electromagnetic fields - static or optical - within a framework of perturbation theory diverges close to resonance with molecular transitionen energies, and need work-around solutions for real-valued response functions. This licentiate thesis deals with nonlinear response, with focus being on cubic polarizaibilities, and outlines the underlying mathematics for exact-state and approximatestate, complex-valued response functions applicable to quantum chemical computation. READ MORE