Entanglement measures for single- and multireference correlation effects

Katharina Boguslawski, Pawe Tecmer, Örs Legeza, Markus Reiher

Research output: Contribution to journalArticle

94 Citations (Scopus)


Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multireference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multireference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.

Original languageEnglish
Pages (from-to)3129-3135
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number21
Publication statusPublished - Nov 1 2012

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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