Search for dissertations about: "patrick norman"

Showing result 1 - 5 of 21 swedish dissertations containing the words patrick norman.

2. 1. Nonlinear Optical Properties of Fullerenes, Oligomers, and Solutions

   Author : Patrick Norman; Hans Ågren; David M. Bishop; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : This work presents development and applications of modern tools in ab initio quantum chemistry for obtaining linear and nonlinear response properties of molecules in the gas phase and in solution. The external perturbing fields are primarily electric in nature with frequencies in the optical region. READ MORE

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

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

   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

5. 3. Implementation of complex polarization propagator theory for linear response properties of large molecular systems

   Author : Manuel Brand; Patrick Norman; Berta Fernández Rodríguez; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Abstract : Since its beginning, the remarkable development from the first commercially available computers toward exascale supercomputers just within the span of a lifetime has been closely intertwined with the perpetual quest for the utilization of the arising computing power for the avail of theoretical chemistry. With the aim of further pushing the limits of computationally accessible molecular system sizes, this thesis includes the presentation of programming efforts, which brought forth two quantum chemical software codes, as well as a range of ab initio studies on carbon-based systems, enabled by the former. READ MORE

6. 4. Time-dependent molecular properties in the optical and x-ray regions

   Author : Ulf Ekström; Patrick Norman; Knut Faegri; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; molecular physics; x-ray spectroscopy; relativity; Computational physics; Beräkningsfysik;

   Abstract : Time-dependent molecular properties are important for the experimental characterization of molecular materials. We show how these properties can be calculated, for optical and x-ray frequencies, using novel quantum chemical methods. READ MORE

7. 5. Derivation and application of response functions for nonlinear absorption and dichroisms

   Author : Tobias Fahleson; Patrick Norman; Daniel Crawford; KTH; []
   Keywords : 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;

   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