论文信息 - Parallel processing forab initio total energy pseudopotential calculations

Parallel processing forab initio total energy pseudopotential calculations

SummaryThe 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.

Lyndon J. Clarke | L. Clarke

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