Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 26, Pages 2293-2309Publisher
WILEY
DOI: 10.1002/jcc.23377
Keywords
tensor algebra; electronic structure; coupled-cluster theory; quantum chemistry software
Categories
Funding
- National Science Foundation [CHE-0951634, OCI-1216644]
- Department of Energy [DE-FG02-05ER15685]
- Humboldt Research Foundation
- DST, India
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0951634] Funding Source: National Science Foundation
Ask authors/readers for more resources
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. (c) 2013 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available