Direct  SCF  structure optimization of large molecules on networks of workstations | Zendy

Vogel S. | Zendy; Hutter J. | Zendy; Fischer T. H. | Zendy; Lüthi H. P. | Zendy

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Direct SCF structure optimization of large molecules on networks of workstations

Author(s) -

Vogel S.,

Hutter J.,

Fischer T. H.,

Lüthi H. P.

Publication year - 1993

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560450615

Subject(s) - speedup , workstation , computer science , parallel computing , scheduling (production processes) , simple (philosophy) , code (set theory) , molecule , computational science , physics , mathematical optimization , mathematics , operating system , quantum mechanics , set (abstract data type) , programming language , philosophy , epistemology

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.

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