Hannover 2013 – scientific programme

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MO: Fachverband Molekülphysik

MO 9: Atomic clusters I (with A)

MO 9.6: Talk

Monday, March 18, 2013, 18:00–18:15, B 302

Non-adiabatic quantum molecular dynamics with trajectory surface hopping — •Michael Fischer^1,2, Jan Handt², and Rüdiger Schmidt² — ¹Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, D-01187 Dresden, Germany — ²Institut für Theoretische Physik, Technische Universität Dresden, D-01062 Dresden, Germany

We present a simple and straightforward extension of non-adiabatic quantum molecular dynamics to approximately include electron-nuclear correlations by combining electron dynamics within time-dependent density functional theory with trajectory surface hopping dynamics for the nuclei. This approach allows for the qualitative understanding of experimentally measured collision spectra as well as photoinduced processes as radiationless electron-nuclear relaxation. Benchmark examples from collision physics and photochemistry illustrate the improvements gained over ordinary non-adiabatic quantum molecular dynamics.