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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to enable post-Hartree-Fock electronic structure methods; however, the code is general enough to be applicable in other areas of physical and comp...

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Bibliographic Details
Main Authors: Epifanovsky, Evgeny (Author) , Wormit, Michael (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 10 July 2013
In: Journal of computational chemistry
Year: 2013, Volume: 34, Issue: 26, Pages: 2293-2309
ISSN:1096-987X
DOI:10.1002/jcc.23377
Online Access:Verlag, Volltext: http://dx.doi.org/10.1002/jcc.23377
Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23377/abstract
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Author Notes:Evgeny Epifanovsky, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant Manohar, Ilya Kaliman, Andreas Dreuw, and Anna I. Krylov
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Summary:This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to enable post-Hartree-Fock electronic structure methods; however, the code is general enough to be applicable in other areas of physical and computational sciences. The library supports tensors of arbitrary order (dimensionality), size, and symmetry. Implemented data structures and algorithms operate on large tensors by splitting them into smaller blocks, storing them both in core memory and in files on disk, and applying divide-and-conquer-type parallel algorithms to perform tensor algebra. The library offers a set of general tensor symmetry algorithms and a full implementation of tensor symmetries typically found in electronic structure theory: permutational, spin, and molecular point group symmetry. The Q-Chem electronic structure software uses this library to drive coupled-cluster, equation-of-motion, and algebraic-diagrammatic construction methods.
Item Description:Gesehen am 18.12.2017
Physical Description:Online Resource
ISSN:1096-987X
DOI:10.1002/jcc.23377

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