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

被引：25

作者：

FEYEREISEN, MW

KENDALL, RA

NICHOLS, J

DAME, D

GOLAB, JT

机构：

[1] PACIFIC NW LAB, RICHLAND, WA 99352 USA

[2] UNIV UTAH, IBM CORP, UTAH SUPERCOMP INST, SALT LAKE CITY, UT 84112 USA

[3] UNIV ILLINOIS, NATL CTR SUPERCOMP APPLICAT, BECKMAN INST ADV SCI & TECHNOL, URBANA, IL 61801 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 07期

关键词：

D O I：

10.1002/jcc.540140708

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The use of a cluster of workstations as an alternative supercomputer resource is demonstrated using the ab initio direct SCF and RPA code DISCO. DISCO was implemented using several different mechanisms to achieve the requisite parallelization. The various parallel software mechanisms are characterized based upon several different criteria, including portability, ease of use, and relative efficiency. The application of direct SCF and RPA techniques to study the static polarizability of paranitroaniline is described.

引用

页码：818 / 830

页数：13

共 16 条

[1]

ALMLOF J, DISCO DIRECT SCF MP2

[2]

ARANGO M, 1990, SUPERCOMP REV, V3

[3] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1. [J].