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

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 Schrödinger 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.