ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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. © 1995 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540161010
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