Sökning: "damped response theory"

Visar resultat 1 - 5 av 12 avhandlingar innehållade orden damped response theory.

1. 1. 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

3. 2. 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

4. 3. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

   Författare :Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER

5. 4. X-ray absorption spectroscopy through damped coupled cluster response theory

   Författare :Thomas Fransson; Patrick Norman; Lars Pettersson; Linköpings universitet; []
   Nyckelord :;

   Sammanfattning : For a fundamental understanding of the interaction of electromagnetic radiation and molecular materials, experimental measurements are to be combined with theoretical models. With this combination, materials can be characterized in terms of composition, structure, time-resolved chemical reactions, and other properties. LÄS MER

7. 5. Extending the capabilities of polarizable embedding through damped linear response theory

   Författare :Morten Steen Nørby; Jacob Kongsted; Hans Jörgen Aagaard Jensen; Patrick Norman; Stephan Sauer; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : One of the greater challenges of modern quantum chemistry is to meet the growing demands of a detailed description of macro molecules, such as proteins and RNA/DNA. The size of such systems make it an almost impossible task to, from first principle calculations, obtain any detailed information regarding electronic structure. LÄS MER