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Parallel implementation of semiempirical quantum methods for the Intel platforms

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Abstract

The restructuring of quantum mechanical applications for use on message-passing, distributed memory multicomputers is found to be a challenge. A key computation in these large scale quantum chemistry packages is the determination of eigenvalues and eigenvectors of real sym metric matrices. These computations arise during geometry optimization and vibrational analysis, and typically consume at least half of the total computation time. This work illustrates the parallelization of both tasks within the semiempirical quantum chemistry code, MOPAC, on Intel parallel platforms. The application of this parallel code is demonstrated on novel organic systems.

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  1. San Diego Supercomputer Center, La Jolla, P. O. Box 85608, 92138-9784, CA, USA

    Kim K. Baldridge

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  1. Kim K. Baldridge
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Baldridge, K.K. Parallel implementation of semiempirical quantum methods for the Intel platforms. J Math Chem 19, 87–109 (1996). https://doi.org/10.1007/BF01165133

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  • DOI: https://doi.org/10.1007/BF01165133

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