The AIMPRO (Ab Initio Modelling Program)
We use our own modelling package, AIMPRO. This program is also used by numerous groups aground the world and provides an outstandingly efficient implementation of density functional theory. The program is primarily written to model periodic systems (for example bulk solids, surfaces) although small molecular systems can also be treated efficiently.
These calculations are very demanding, and are frequently performed on national supercomputers, such as the HPCx or HECToR services (indeed, AIMPRO has often been used for the benchmarking or acceptance testing of these services). A major effort has been the optimisation of the program to enable efficient exploitation of modern computer architectures. As an example of this, AIMPRO has recently been highlighted as the code delivering the most efficient single node performance on the HPCx national computer service - the graphic showing AIMPROs leadership in this respect is incuded below.
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