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Density functional calculations for systems of unprecedented size on parallel computers


Simulation is playing an ever increasing role in chemistry, physics, materials science and biology. In this research project we want to develop new simulation methods that will significantly extend the possibilities of the simulation tools available toda y. Our starting point is an existing major electronic structure program, that is based on density functional theory and plane waves and uses standard state of the art algorithms. We will try to eliminate successively all the various algorithmic bottlenecks that limit at present the application of this kind of programs to larger systems and we will implement it on massively parallel computers. The ultimate goal is to obtain a computational effort that scales only linearly with respect to system size within a systematic multi- resolution basis set. In this way we anticipate that we will be able to treat systems that are at least one order of magnitude larger than the present limit. Even though simulation methods are also mentioned in the thematic priorities 1 and 3 of the FP6 program, their existence is taken for granted and they are only mentioned as a tool in various investigations. For this reason and because of the strong interdisciplinary aspect involving physics, mathematics and computer science, the proj ect fits into the "new and emerging science and technology" framework.

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