Parallel processing forab initio total energy pseudopotential calculations

Summary The total energy pseudopotential method is well suited to parallel processing. This paper discusses a procedure for calculating the valence electronic wavefunction in a given ionic configuration, and considers the exploitation of parallel processing using a data parallel approach. The implementation of this procedure on two message passing i860 based machines, containing up to 64 nodes, is described, and the prospects for massively parallel execution are examined.