Campus Units

Chemistry, Computer Science

Document Type

Article

Publication Version

Published Version

Publication Date

5-2007

Journal or Book Title

Journal of Chemical Theory and Computation

Volume

3

Issue

4

First Page

1312

Last Page

1328

DOI

10.1021/ct600366k

Abstract

A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. The implementation of the massively parallel CCSD(T) algorithm uses a hybrid molecular and “direct” atomic integral driven approach. Shared memory is used to minimize redundant replicated storage per compute process. The algorithm is targeted at modern cluster based architectures that are comprised of multiprocessor nodes connected by a dedicated communication network. Parallelism is achieved on two levels:  parallelism within a compute node via shared memory parallel techniques and parallelism between nodes using distributed memory techniques. The new parallel implementation is designed to allow for the routine evaluation of mid- (500−750 basis function) to large-scale (750−1000 basis function) CCSD(T) energies. Sample calculations are performed on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set.

Comments

The following article appeared in Journal of Chemical Theory and Computation 3 (2007): and may be found at doi:10.1021/ct600366k.

Rights

Copyright 2007 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 Chemical Society

Language

en

File Format

application/pdf

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