Parallel computing method for total energy and energy...

Data processing: structural design – modeling – simulation – and em – Simulating electronic device or electrical system – Computer or peripheral device

Reexamination Certificate

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Reexamination Certificate

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10490703

ABSTRACT:
A parallel computing method by using a parallel computer having a plurality of processors is provided, wherein when a 2-electron integration is transformed from an atomic-orbital base (rs|tu) to a molecular-orbital base (ab|cd), indexes r and s of an atomic orbital to be calculated are designated for the plurality of processors and each of the plurality of processors performs processing for all combinations of designated indexes R and S, and indexes t and u of the atomic orbital to be calculated. Subsequently, the grain sizes are equalized, many commodity processors can be connected with high performance, and the cost of a high-speed operation computer reduces. Further, the computer can obtain a large main-memory area, as a whole, through the use of inexpensive local memories.

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