Molecular Dynamics Simulations and why they are interesting for Numerical Analysts
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Thu, 19/11/2009 14:00 |
Dr. Pedro Gonnet (ETH Zurich and Oxford University) |
Computational Mathematics and Applications  |
3WS SR |
| Molecular Dynamics Simulations are a tool to study the behaviour of atomic-scale systems. The simulations themselves solve the equations of motion for hundreds to millions of particles over thousands to billions of time steps. Due to the size of the problems studied, such simulations are usually carried out on large clusters or special-purpose hardware. At a first glance, there is nothing much of interest for a Numerical Analyst: the equations of motion are simple, the integrators are of low order and the computational aspects seem to focus on hardware or ever larger and faster computer clusters. The field, however, having been ploughed mainly by domain scientists (e.g. Chemists, Biologists, Material Scientists) and a few Computer Scientists, is a goldmine for interesting computational problems which have been solved either badly or not at all. These problems, although domain specific, require sufficient mathematical and computational skill to make finding a good solution potentially interesting for Numerical Analysts. The proper solution of such problems can result in speed-ups beyond what can be achieved by pushing the envelope on Moore's Law. In this talk I will present three examples where problems interesting to Numerical Analysts arise. For the first two problems, Constraint Resolution Algorithms and Interpolated Potential Functions, I will present some of my own results. For the third problem, using interpolations to efficiently compute long-range potentials, I will only present some observations and ideas, as this will be the main focus of my research in Oxford and therefore no results are available yet. | |||