IMPLEMENTATION OF THE DIRECT SCF AND RPA METHODS ON LOOSELY-COUPLED NETWORKS OF WORKSTATIONS

Authors
FEYEREISEN MW KENDALL RA NICHOLS J DAME D GOLAB JT
Citation
Mw. Feyereisen et al., IMPLEMENTATION OF THE DIRECT SCF AND RPA METHODS ON LOOSELY-COUPLED NETWORKS OF WORKSTATIONS, Journal of computational chemistry, 14(7), 1993, pp. 818-830
Citations number
16
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
14
Issue
7
Year of publication
1993
Pages
818 - 830
Database
ISI
SICI code
0192-8651(1993)14:7<818:IOTDSA>2.0.ZU;2-2
Abstract
The use of a cluster of workstations as an alternative supercomputer r esource is demonstrated using the ab initio direct SCF and RPA code DI SCO. DISCO was implemented using several different mechanisms to achie ve the requisite parallelization. The various parallel software mechan isms are characterized based upon several different criteria, includin g portability, ease of use, and relative efficiency. The application o f direct SCF and RPA techniques to study the static polarizability of paranitroaniline is described.