Darmstadt 2008 – scientific programme

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MO: Fachverband Molekülphysik

MO 22: Theorie: Quantenchemie und Moleküldynamik

MO 22.1: Poster

Thursday, March 13, 2008, 16:30–19:00, Poster C1

Approaches to Time-Dependent Multicomponent Dynamics — •Chirag Jhala and Manfred Lein — Institute of Physics, Universitaet Kassel, Heinrich-Plett-Str. 40, 34132 Kassel, Germany.

Multicomponent density functional theory (MCDFT) for molecules treats electrons and nuclei on the same footing. Since practical functionals for time-dependent MCDFT are hardly available, we consider an H2+ model system, where we can calculate the exact Kohn-Sham (KS) potentials by solving the time-dependent Schroedinger equation and inverting the time-dependent KS equations. As an alternative approach to MCDFT, we propose to use the stationary action principle in combination with an explicitly correlated ansatz for the full time-dependent wave function. By using an ansatz with orbitals depending on transformed coordinates, it is hoped that one needs less configurations than in the standard multi-configuration time-dependent Hartree method for accurate results.