Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 115, Issue 19, Pages 1289-1295Publisher
WILEY
DOI: 10.1002/qua.24832
Keywords
orbital entanglement; quantum information theory; electron correlation; orbital interaction; chemical bonding
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Funding
- Swiss National Science Foundation [P2EZP2 148650]
- Natural Sciences and Engineering Research Council of Canada
- Swiss National Science Foundation (SNF) [P2EZP2_148650] Funding Source: Swiss National Science Foundation (SNF)
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The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced n-particle density matrices. Possible simplifications in their evaluation are highlighted in case of seniority-zero wavefunctions. Specifically, orbital entanglement allows us to dissect electron correlation effects in its strong and weak contributions, to determine bond orders, to assess the quality and stability of active space calculations, to monitor chemical reactions, and to identify points along the reaction coordinate where electronic wavefunctions change drastically. Thus, orbital entanglement represents a useful and intuitive tool to interpret complex electronic wavefunctions and to facilitate a qualitative understanding of electronic structure and how it changes in chemical processes. (c) 2014 Wiley Periodicals, Inc.
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