Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

Piotr Piecuch, So Hirata, Karol Kowalski, Peng Dong Fan, Theresa L. Windus

Research output: Contribution to journalArticle

Abstract

Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active-space coupled-cluster (CC) methods with Tensor Contraction Engine (TCE) are summarized. The TCE-generated renormalized and active-space CC computer codes are parallel and applicable to closed-and open-shell references, enabling accurate calculations of potential energy surfaces along bond-breaking coordinates and excited states displaying a significant multi-reference character. The effectiveness of the new codes in describing electronic quasi-degeneracies is illustrated by the renormalized CC calculations of the potential energy curve of HC1 and the active-space CC calculations for the low-lying excited states of the Be 3 system.

Original languageEnglish (US)
Pages (from-to)79-97
Number of pages19
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number1
DOIs
StatePublished - Jan 1 2006
Externally publishedYes

Keywords

  • Active-space coupled-cluster methods
  • Coupled-cluster theory
  • Renormalized coupled-cluster methods
  • Symbolic computations
  • Tensor Contraction Engine

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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