Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 43: Computational Materials Modelling - Transport, Excitations, Time Dependence II

MM 43.2: Talk

Wednesday, March 13, 2013, 16:45–17:00, H24

Real-time evolution in solids on the attosecond time scale — Kevin Krieger, •John Kay Dewhurst, Sangeeta Sharma, and E. K. U. Gross — Max-Planck-Institut for Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

We report on the first implementation of real-time evolution in solids in an all-electron code. Starting from the Kohn-Sham ground-state, a short laser pulse is applied to the crystal in the form of a time-dependent vector potential. The subsequent time-evolution is performed by an efficient and strictly unitary algorithm using an instantaneous LDA or GGA as the TDDFT functional. This allows the investigation of time-evolution well beyond the linear-response regime. The method is then applied to several materials in order to understand phenomena such as the spin-dynamics processes in magnetic metals. We further discuss how the time-dependent Kohn-Sham equations can be coupled to Maxwell's equations and discuss strategies for developing associated functionals.