Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

7-2003

Journal or Book Title

Journal of Chemical Physics

Volume

119

Issue

1

First Page

47

Last Page

59

DOI

10.1063/1.1575193

Abstract

Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integral driven approach. Redundant communication is avoided, and the network performance is further optimized by an improved distributed data interface library. Examples show linear scalability of the distributed data code on both PC and workstation clusters. The new parallel implementation greatly extends the hardware on which parallel FCI calculations can be performed. The timing data on the workstation cluster show great potential for using the new parallel FCI algorithm in expanding applications of complete active space self-consistent field applications.

Comments

The following article appeared in Journal of Chemical Physics 119 (2003): 47, and may be found at doi:10.1063/1.1575193.

Rights

Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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