Papers by Godehard Sutmann
Physical Review E, Dec 19, 2013
Based on a parallel scalable library for Coulomb interactions in particle systems, a comparison b... more Based on a parallel scalable library for Coulomb interactions in particle systems, a comparison between the fast multipole method (FMM), multigrid based methods, fast Fourier transform (FFT) based methods, and a Maxwell solver is provided for the case of three-dimensional periodic boundary conditions. These methods are directly compared with respect to complexity, scalability, performance, and accuracy. To ensure comparable conditions for all methods and to cover typical applications, we tested all methods on the same set of computers using identical benchmark systems. Our findings suggest that depending on system size and desired accuracy the FMM and FFT based methods are most efficient in performance and stability.
c © 2009 by John von Neumann Institute for Computing Permission to make digital or hard copies of... more c © 2009 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above.
We may regard the present state of the universe as the effect of its past and the cause of its fu... more We may regard the present state of the universe as the effect of its past and the cause of its future. An intellect which at any given moment knew all of the forces that animate nature and the mutual positions of the beings that compose it, if this intellect were vast enough to submit the data to analysis, could condense into a single formula the movement of the greatest bodies of the universe and that of the lightest atom; for such an intellect nothing could be uncertain and the future just like the past would be present before its eyes."
Journal of Molecular Liquids, 2006
The performance of neighbor list techniques in molecular dynamics simulations depends on a variet... more The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet-and linked-cell lists. In several cases, an efficiency gain of å 50% is found if parameters are chosen adequately. Test cases are presented for Lennard-Jones systems at different state points. Good agreement between analytical model and simulation results is found.
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Papers by Godehard Sutmann