Optical properties of the 11-cis retinal molecule from time-dependent density functional theory

Nokwara, Nkululeko

Optical properties of the 11-cis retinal molecule from time-dependent density functional theory

dc.contributor.author	Nokwara, Nkululeko
dc.date.accessioned	2010-08-30T13:06:19Z
dc.date.available	2010-08-30T13:06:19Z
dc.date.issued	2010-08-30
dc.description.abstract	Time Dependent Density Functional Theory (TDDFT) happens to be at a momentous stage of its development, paralleled by the production of powerful and very fast computers. Such a combination has made it possible to carry out abinitio studies of the ground and excited states of such large molecules. Starting with the ground state properties, TDDFT as implemented in the real space code, Octopus, was used to calculate the optical properties of the molecule. In particular, the optical absorption spectrum was computed in great agreement with experiment, but unexpected extra properties are also predicted. Short and strong laser pulses (in one case I = 1013W=cm2 and in the other case I = 1016W=cm2) were shot through the molecule theoretically and high harmonic generation (for I = 1013W=cm2) and coulomb explosion (for I = 1016W=cm2) were observed. For each of the three scenarios studied here, a QM/MM calculation was also carried out. Unfortunately, the overestimating (for ionization) Local Density Approximation (LDA) for the exchange-correlation functional was used throughout, since the more accurate exact exchange (EXX) over-burdened the eight-core machine that was used in this work.	en_US
dc.identifier.uri	http://hdl.handle.net/10539/8582
dc.language.iso	en	en_US
dc.title	Optical properties of the 11-cis retinal molecule from time-dependent density functional theory	en_US
dc.type	Thesis	en_US