Parallel Processing on Ab Initio Crystal Orbital Calculations of One-Dimensional Polymers

Hiroyuki TERAMAE

NTT Basic Research Laboratories
3-1 Morinosato Wakamiya, Atsugi, Kanagawa 243-01, Japan

(Received : August 27, 1997 ; Accepted for publication : September 17, 1997 ; Published on Web : December 5, 1997)

We have performed parallel processing on the ab initio crystal orbital calculations of one-dimensional polymers using the TCGMSG message passenger. Cray T932 (32 CPU), IBM RS6000 cluster (4 CPU), and personal computer cluster with Intel Pentium and Pentium-Pro (4 CPU) were used for the computational environment. The two electron integrals and the diagonalization of the different k-points were computed in parallel. We found that the parallel processing on the diagonalisation of the different k-points were totally effective for the energy band calculations. The problem solved here does not require massive matrix calculations and we can obtain the speed of the supercomputer with the personal computer cluster.

Keyword: Parallel processing, Crystal orbital, Energy band, PC cluster

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