Orbital entanglement in bond-formation processes

Katharina Boguslawski, Paweł Tecmer, Gergely Barcza, Örs Legeza, Markus Reiher

Research output: Contribution to journalArticle

70 Citations (Scopus)


The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that one- and two-orbital-based entanglement measures provide quantitative means for the assessment and classification of electron correlation effects among molecular orbitals. The dissociation behavior of some prototypical diatomic molecules features all types of correlation effects relevant for chemical bonding. We demonstrate that our entanglement analysis is convenient to dissect these electron correlation effects and to provide a conceptual understanding of bond-forming and bond-breaking processes from the point of view of quantum information theory.

Original languageEnglish
Pages (from-to)2959-2973
Number of pages15
JournalJournal of chemical theory and computation
Issue number7
Publication statusPublished - Jul 9 2013

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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