Concept of Orbital Entanglement and Correlation in Quantum Chemistry

A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements in numerical methods and may lead to a more comprehensive foundation for chemical bonding theo...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2021-01, Vol.17 (1), p.79-95
Main Authors: Ding, Lexin, Mardazad, Sam, Das, Sreetama, Szalay, Szilárd, Schollwöck, Ulrich, Zimborás, Zoltán, Schilling, Christian
Format: Article
Language:English
Subjects:
Chemical bonds
Chemistry
Correlation
Data processing
Electronic structure
Elementary particles
Numerical methods
Orbitals
Quantum chemistry
Quantum Electronic Structure
Quantum entanglement
Quantum phenomena
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Summary:A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements in numerical methods and may lead to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement seen previously. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.0c00559