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Vortragsankündigung

Prof. Dr.  Michael Griebel
Universität Bonn

Fast Numerical Methods for Molecular Dynamics Simulations

Abstract: A major difficulty in MD-simulation methods is the complexity of the long range force evaluation in each time step. To cope with this problem, there exist various multiscale type methods, i.e. treecodes, multipole approaches or multigrid techniques, which reduce the complexity of the naive approach to or even .
Our approach makes use of a variant of the adaptive Barnes-Hut/Multipole method. For dealing with the adaptivity of the method, we use a hash-technique. A further reduction of execution time is possible by parallelization. Here, however - especially for adaptive tree-type methods - the implementation is quite difficult and cumbersome. We present a parallel method with space-filling Hilbert-curves. Altogether this results in an efficient parallel long-range (e.g. Coulomb-Forces) force evaluation without potential cut-off and a simple incooperation of short-range forces, which we have tested on several MIMD-platforms up to 512 processors (CRAY T3E).
We will give an overview on numerical methods for molecular dynamics simulation, discuss new reactive potenital forms which incorporate quantum effects and present various MD-simulations with long-range interactions with special emphasis on materials science and nanotechnology applications.