Sökning: "cubic response theory"

Visar resultat 1 - 5 av 10 avhandlingar innehållade orden cubic response theory.

1. 1. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation

   Författare :Karan Ahmadzadeh; Patrick Norman; Johannes Neugebauer; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cubic response; DFT; Response theory; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : 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. LÄS MER

3. 2. Derivation and application of response functions for nonlinear absorption and dichroisms

   Författare :Tobias Fahleson; Patrick Norman; Daniel Crawford; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical spectroscopy; cubic response theory; damped response theory; magnetic circular dichroism; linear birefringence; two-photon absorption; TPA; resonant-inelastic x-ray scattering; RIXS; DALTON program; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : 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. LÄS MER

4. 3. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States

   Författare :Dan Jonsson; Aage E. Hansen; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : 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. LÄS MER

5. 4. Theory and Application of the Mechanics of Graphene Sheets

   Författare :Juan Atalaya; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Graphene; Elasticity Theory; Nonlinear Dynamics and NEM-based Mass Spectrometry.;

   Sammanfattning : 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. LÄS MER

7. 5. Development and characterization of damped cubic response functions with application to two-photon absorption

   Författare :Tobias Fahleson; Patrick Norman; Joanna Kauczor; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : 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. LÄS MER