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Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

TitleImportance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method
Publication TypeJournal Article
Year of Publication2016
AuthorsPruitt, SR, Nakata, H, Nagata, T, Mayes, M, Alexeev, Y, Fletcher, G, Fedorov, DG, Kitaura, K, Gordon, MS
JournalJournal of Chemical Theory and Computation
Volume12
Pagination1423-1435
Date Published04
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000374196400003
Keywords1st principles, ab-initio, accurate calculations, analytic gradient, basis-set, calculations, chemistry, clusters, density-functional theory, fmo-md, open-shell systems, physics, transferable interaction models
Abstract

The analytic first derivative with respect to nuclear coordinates is formulated and implemented in the framework of the three-body fragment molecular orbital (FMO) method. The gradient has been derived and implemented for restricted second-order Moller-Plesset perturbation theory, as well as for both restricted and unrestricted Hartree-Fock and density functional theory. The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster. The parallel implementation of the fragment molecular orbital method, its parallel efficiency, and its scalability on the Blue Gene/Q architecture up to 262 144 CPU cores are also discussed.

DOI10.1021/acs.jctc.5b01208
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Chemical Physics

Alternate JournalJ. Chem. Theory Comput.