Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface

dc.contributor.author Aikens, Christine
dc.contributor.author Fletcher, Graham
dc.contributor.author Gordon, Mark
dc.contributor.author Schmidt, Michael
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T08:19:14.000
dc.date.accessioned 2020-06-30T01:20:21Z
dc.date.available 2020-06-30T01:20:21Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 2006
dc.date.issued 2006-01-01
dc.description.abstract <p>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.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 124 (2006): 014107, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.2140688" target="_blank">10.1063/1.2140688</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/461/
dc.identifier.articleid 1466
dc.identifier.contextkey 7934888
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/461
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14922
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/461/2006_Gordon_ScalableImplementation.pdf|||Sat Jan 15 00:23:03 UTC 2022
dc.source.uri 10.1063/1.2140688
dc.subject.disciplines Chemistry
dc.subject.keywords Lagrangian mechanics
dc.subject.keywords Gold
dc.subject.keywords Integral equations
dc.subject.keywords Integral transforms
dc.subject.keywords Perturbation theory
dc.title Scalable Implementation of Analytic Gradients for Second-Order Z-Averaged Perturbation Theory Using the Distributed Data Interface
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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