Parallelization and optimization of wave packet code for moleculesurface...


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Title Parallelization and optimization of wave packet code for moleculesurface scattering for use on Teras, Aster, Solo and Lisa
Period 11 / 2003 - 01 / 2005
Status Completed
Research number OND1302895
Data Supplier Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)


A gener al six- dimensional quantum dynamical wave packet code will be parallelized, optimized, made portable and ready to be run on a wide range of plat for ms, including Beowulf clusters. The wave packet code can be considered to be very general as it is used in studying dissociation of hydrogen on any met al (including alloys) surface. These studies are important for heterogeneous catalysis. Earlier projects have already resulted in scientific successes in the fields of surf ace science and multi- dimensional molecul ar quantum dynamics. More are expect ed in the future.

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D13500 Physical chemistry
D16200 Software, algorithms, control systems

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