Correlated electron dynamics and memory in time dependent density functional theory [Elektronische Ressource] / von Mark Thiele

Correlated electron dynamics and memory intime-dependent density functional theoryVon der Universität Bayreuthzur Erlangung des Grades einesDoktors der Naturwissenschaften (Dr. rer. nat.)genehmigte AbhandlungvonMark Thielegeboren in Frankfurt/Main1. Gutachter: Prof. Dr. S. Kümmel2.hter: Prof. Dr. M. AxtTag der Einreichung: 28. Mai 2009Tag des Kolloquiums: 28. Juli 2009iiiAbstractCorrelated electron dynamics play an important role for nonlinear and linear processesin atoms and molecules such as strong field and photoabsorption excitations. How-ever, the theoretical description of correlation is generally difficult. Furthermore, strongfield applications require a nonperturbative treatment. In principle the time-dependentmany-electron Schrödinger equation (TDSE) provides the exact solution for any type ofprocess, but the numerical workload becomes too big even for small systems in strongfields.Here time-dependent density functional theory (TDDFT) presents an alternative asit both accounts for correlation effects and allows for a nonperturbative approach of thestrong field regime. TDDFT is an exact reformulation of the TDSE, where the problemof many interacting electrons is mapped onto the Kohn-Sham system of noninteractingparticleswhichreproducestheexactelectronicdensity. Asthisauxiliarysystemreliesonsingle particle equations numerical calculations can be performed much more efficientlythan in the TDSE case.