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High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation

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Borowski,  Stefan
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Thiel,  Stephan
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Klüner,  Thorsten
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

Tisma,  Reinhard
Max Planck Society;

Lederer,  Hermann
Max Planck Society;

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Citation

Borowski, S., Thiel, S., Klüner, T., Freund, H.-J., Tisma, R., & Lederer, H. (2002). High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation. Computer Physics Communications, 143(2), 162-173. doi:10.1016/S0010-4655(01)00445-3.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-15E6-7
Abstract
We present a massively parallel implementation to perform quantum dynamical wave packet calculations of molecules on surfaces. The employed algorithm propagates the wavefunction via the time-dependent Schrodinger equation within a finite basis representation by Split and Chebyshev schemes, respectively. For the parallelization, a problem adapted data decomposition in all dimensions is introduced that ensures an optimal load balancing. In a speedup analysis of the timing and scaling properties, the overall semi-linear scaling of the algorithm is verified. The almost linear speedup up to 512 processing elements indicates our implementation as a powerful tool for high-dimensional calculations. The implementation is applied to laser induced desorption of molecules from surfaces.