Parallelization and optimization of wave packet code for moleculesurface scattering for use on Teras, Aster, Solo and Lisa
11 / 2003 - 01 / 2005
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.