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Approaches to large-scale parallel self-consistent field calculations

✍ Scribed by Adrian T. Wong; Robert J. Harrison

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
869 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

The availability of massively parallel computers with high computation rates but limited memory and input/output bandwidth prompts the reevaluation of appropriate solution schemes for the self-consistent field (SCF) equations. Several algorithms are considered which exhibit between linear and quadratic convergence using various approximations to the orbital Hessian. A prototype is developed to understand the computational expense of each approach. The optimal choice is found to be a conjugate-gradient method preconditioned with a level-shifted approximation to the orbital Hessian. This is a compromise between efficiency, stability, and low memory usage. Sample benchmarks on two parallel supercomputers are also reported. Inc.

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