Sparse tensor framework for implementation of general local correlation methods

Daniel Kats*, Frederick R. Manby

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

36 Citations (Scopus)

Abstract

Coupled-cluster methods offer unprecedented accuracy for a wide range of chemically important properties, but the steep scaling of computational cost with system size makes widespread use challenging. Local approximations, building on the short-range nature of electron correlation effects in insulators, help a great deal, but are much more complicated than their canonical counterparts. In this work we discuss an automated implementation scheme for local coupled-cluster methods, based on an interpreter and an underlying representation of sparse tensors. We demonstrate the efficacy of the approach through implementation of a very wide range of singles-and-doubles-based coupled-cluster schemes. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798940]

Original languageEnglish
Article number144101
Number of pages9
JournalJournal of Chemical Physics
Volume138
Issue number14
DOIs
Publication statusPublished - 14 Apr 2013

Keywords

  • CONTRACTION ENGINE
  • TRIPLES CORRECTION T
  • CONFIGURATION-INTERACTION
  • COUPLED-CLUSTER THEORY
  • APPROXIMATIONS
  • MOLECULAR-SYSTEMS
  • MOLLER-PLESSET THEORY
  • ELECTRON CORRELATION METHODS
  • CORRELATION-ENERGY
  • BODY PERTURBATION-THEORY

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