Stuttgart 2012 – wissenschaftliches Programm

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A: Fachverband Atomphysik

A 22: Poster: Interaction with strong or short laser pulses

A 22.10: Poster

Dienstag, 13. März 2012, 16:30–19:00, Poster.V

TDDFT on a Curvilinear Grid — •Volker Mosert and Dieter Bauer — Institut für Physik, Universität Rostock, 18051 Rostock, Germany

Ultrashort and intense laser pulses provide a magnificent tool for the investigation of electronic structure of atoms and molecules. For a theoretical understanding of the underlying physics one has to deal with the time dependent many particle Schrödinger equation. A method capable of this feat---at least in principle---is the time dependent density functional theory (TDDFT). In order to model strong field effects by TDDFT one needs an efficient numerical scheme to solve the time dependent Kohn-Sham equations.

By employing a spatially homogeneous representation of the Kohn-Sham Hamiltonian the storage and propagation of the Kohn-Sham orbitals rapidly becomes infeasible for increasing ionic charges and strong laser fields. Additionally ionization dynamics may not be correctly described by pseudo potentials. Hence it is desirable to provide a high spatial resolution in the vicinity of the ions and at the same time restrict the resolution where the orbitals can be expected to be smooth. This can be achieved by a suitable coordinate transformation as was shown for the case of ground state DFT more than ten years ago. In this contribution will be shown, that this technique can also ease the computational burden in the case of time dependent calculations.