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Article
Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface
Journal of Chemical Physics
  • Christine Marie Aikens, Iowa State University
  • Graham D. Fletcher, Iowa State University
  • Michael Schmidt, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2006
DOI
10.1063/1.2140688
Abstract

The analytic gradient expression for second-order Z-averaged perturbation theory is revised and its parallel implementation is described in detail. The distributed data interface is used to access molecular-orbital integral arrays stored in distributed memory. The algorithm is designed to maximize the use of local data and reduce communication costs. The iterative solution and the preconditioner used to induce the convergence of the coupled-perturbed Hartree-Fock equations are presented. Several illustrative timing examples are discussed.

Comments

The following article appeared in Journal of Chemical Physics 124 (2006): 014107, and may be found at doi:10.1063/1.2140688.

Rights
Copyright 2006 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
Citation Information
Christine Marie Aikens, Graham D. Fletcher, Michael Schmidt and Mark S. Gordon. "Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface" Journal of Chemical Physics Vol. 124 (2006) p. 1 - 14
Available at: http://works.bepress.com/mark_gordon/304/