High Performance Computing in Computational Chemistry: Methods and Machines

Kendall, Rick A.; Harrison, Robert J.; Littlefield, Richard J.; Guest, Martyn F.

doi:10.1002/9780470125830.ch4

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Cited by 19 publications

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“…Quantum chemistry has historically been one of the leading fields in the use of parallel computing. − In view of the resource demands of many MCSCF and MRCI implementations, both in terms of CPU time and memory consumption, it is reasonable to efficiently exploit the inherent potential of today’s computational resources. However, the performance available from state-of-the-art computer systems is almost exclusively due to massively parallel execution.…”

Section: Discussionmentioning

confidence: 99%

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

et al. 2011

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Section: Discussionmentioning

confidence: 99%

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

et al. 2011

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Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations

Pan

Yang

1998

J. Comput. Chem.

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We have implemented a parallel divide‐and‐conquer method for semiempirical quantum mechanical calculations. The standard message passing library, the message passing interface (MPI), was used. In this parallel version, the memory needed to store the Fock and density matrix elements is distributed among the processors. This memory distribution solves the problem of demanding requirement of memory for very large molecules. While the parallel calculation for construction of matrix elements is straightforward, the parallel calculation of Fock matrix diagonalization is achieved via the divide‐and‐conquer method. Geometry optimization is also implemented with parallel gradient calculations. The code has been tested on a Cray T3E parallel computer, and impressive speedup of calculations has been achieved. Our results indicate that the divide‐and‐conquer method is efficient for parallel implementation. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1101–1109, 1998

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