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Direct SCF structure optimization of large molecules on networks of workstations (1993)

Vogel, S. ; Hutter, J. ; Fischer, T. H. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 45 (1993), S. 665-678

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A program to optimize the structure of large molecules at the Hartree-Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560450615

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