Eclectic Electron-Correlation Methods

So Hirata, Toru Shiozaki, Edward F. Valeev, Marcel Nooijen

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

An eclectic combination of cluster, perturbation, and linear expansions often provides the most compact mathematical descriptions of molecular electronic wave functions. A general theory is introduced to define a hierarchy of systematic electron-correlation approximations that use two or three of these expansion types. It encompasses coupled-cluster and equation-of-motion coupled-cluster methods and generates various perturbation corrections thereto, which, in some instances, reduce to the standard many-body perturbation methods. Some of these methods are also equipped with the ability to use basis functions of interelectronic distances via the so-called R12 and F12 schemes. Two computer algebraic techniques are devised to dramatically expedite implementation, verification, and validation of these complex electron-correlation methods. Numerical assessments support the unmatched utility of the proposed approximations for a range of molecular problems.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages191-217
Number of pages27
DOIs
StatePublished - Jan 1 2010

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume11
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Automated derivation and implementation
  • Coupled cluster
  • Equation-of-motion coupled cluster
  • Explicitly correlated
  • Perturbation corrections

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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  • Cite this

    Hirata, S., Shiozaki, T., Valeev, E. F., & Nooijen, M. (2010). Eclectic Electron-Correlation Methods. In Challenges and Advances in Computational Chemistry and Physics (pp. 191-217). (Challenges and Advances in Computational Chemistry and Physics; Vol. 11). Springer. https://doi.org/10.1007/978-90-481-2885-3_8