Quantum correlations in molecules: from quantum resourcing to chemical bonding

Abstract

The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein, our work establishes a toolbox for systematically exploring, quantifying and dissecting correlation effects in quantum chemical systems. 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 maximize the quantum informational resourcefulness of molecules an orbital optimization scheme is provided, 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.

Close to published version. Figures 4, 5, and 8 corrected

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Cited by in corpus (13)

• Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
• Quantum Information-Assisted Complete Active Space Optimization (QICAS)
• What Can Quantum Information Theory Offer to Quantum Chemistry?
• Quasilocal entanglement across the Mott-Hubbard transition
• Physical Entanglement Between Localized Orbitals
• Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
• Quantum Information reveals that orbital-wise correlation is essentially classical in Natural Orbitals
• Orbital Entanglement and The Double $d$-Shell Effect in Binary Transition Metal Molecules
• Spin-free orbital entropy, mutual information, and correlation analysis
• A Quantum Information Perspective on Many-Body Dispersive Forces
• Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer
• State Specific Measurement Protocols for the Variational Quantum Eigensolver
• Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals