Berlin 2012 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 10: Interfaces and Thin Films II

CPP 10.11: Vortrag

Dienstag, 27. März 2012, 12:30–12:45, C 130

Second Generation Car-Parrinello Molecular Dynamics: Theory and Application to the Liquid/Vapor Interface — •Thomas Kühne — Johannes Gutenberg University Mainz, Institute of Physical Chemistry and Center for Computational Sciences, Staudinger Weg 9, D-55128 Mainz, Germany

A new method [1] to accelerate density functional theory-based ab-initio molecular dynamics simulations is presented. In the spirit of the Car-Parrinello [2] approach during the dynamics the electronic wavefunctions are not self-consistently optimized. However, in contrast to the original scheme, large integration time steps can be used. By this means the best of the Born-Oppenheimer and the Car-Parrinello methods are unified, which not only extends the scope of either approach, but allows for ab-initio simulations previously thought not feasible. The effectiveness of this new approach is demonstrated on liquid water at ambient conditions [3], and on the corresponding liquid/vapor interface [4].

[1] T. D. Kühne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007). [2] R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). [3] T. D. Kühne, M. Krack and M. Parrinello, J. Chem. Theory Comput. 5, 235 (2009). [4] T. D. Kühne, T. A. Pascal, E. Kaxiras and Y. Jung, J. Phys. Chem. Lett. 2, 105 (2011).