Quantum correlations in molecules: from quantum resourcing to chemical bonding. (1st January 2023)

• Record Type: Journal Article
• Authors: Ding, Lexin; Knecht, Stefan; Zimborás, Zoltán; Schilling, Christian
• Is Part Of: Quantum science and technology. Volume 8:Number 1(2023)
• Publication Date: 2023-01-01
• Subjects: quantum correlations -- entanglement -- molecular systems -- chemical bond -- fermions -- quantum resources; Quantum theory -- Periodicals; Quantum theory; Periodicals; 530
• DOI: 10.1088/2058-9565/aca4ee
• Languages: English
• ISSNs: 2058-9565

Abstract

Abstract: The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To boost this growing endeavor and by anticipating the key role of quantum chemistry therein, our work establishes a framework for systematically exploring, quantifying and dissecting correlation effects in molecules. By utilizing the geometric picture of quantum states we compare—on a unified basis and in an operationally meaningful way—total, quantum and classical correlation and entanglement in molecular ground states. To unlock and maximize the quantum informational resourcefulness of molecules an orbital optimization scheme is developed, leading to a paradigm-shifting insight: a single covalent bond equates to the entanglement 2 ln ( 2 ) . This novel and more versatile perspective on electronic structure suggests a generalization of valence bond theory, overcoming deficiencies of modern chemical bonding theories.