1. Concept of Orbital Entanglement and Correlation in Quantum Chemistry
- Author
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Lexin Ding, Zoltán Zimborás, Christian Schilling, Sam Mardazad, Szilárd Szalay, Sreetama Das, and Ulrich Schollwöck
- Subjects
Chemical Physics (physics.chem-ph) ,Physics ,Quantum Physics ,Superselection ,010304 chemical physics ,FOS: Physical sciences ,Electronic structure ,Quantum entanglement ,01 natural sciences ,Computer Science Applications ,Theoretical physics ,Atomic orbital ,Physics - Chemical Physics ,0103 physical sciences ,Total correlation ,Physical and Theoretical Chemistry ,Quantum information ,Quantum Physics (quant-ph) ,Quantum mutual information ,Quantum - Abstract
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 of 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 previously seen. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated., Comment: Close to published version
- Published
- 2020