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Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

Journal Article · · International Journal of Quantum Chemistry
DOI:https://doi.org/10.1002/qua.24732· OSTI ID:1136372
 [1]
  1. ORNL
+ Show Author Affiliations
While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
DOE Office of Science; USDOE
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1136372
Journal Information:
International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry; ISSN 0020-7608
Country of Publication:
United States
Language:
English

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  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6 https://doi.org/10.1002/wcms.62
journal May 2011

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