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QI: Fachverband Quanteninformation
QI 16: Concepts and Methods I
QI 16.4: Vortrag
Mittwoch, 8. März 2023, 11:45–12:00, B302
Quantum Correlations in Molecules: From quantum resourcing to chemical bonding — •Lexin Ding1,2, Stefan Knecht3,4, Zoltán Zimborás3,5,6, and Christian Schilling1,2 — 1Ludwig Maximilian University of Munich, Germany — 2Munich Center for Quantum Science and Technology (MCQST), Germany — 3Algorithmiq Ltd., Helsinki, Finland — 4ETH Zurich, Switzerland — 5Wigner Research Centre for Physics, Budapest, Hungary — 6Eötvös Lorán University, Budapest, Hungary
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 2ln(2). This novel and more versatile perspective on electronic structure suggests a generalization of valence bond theory, overcoming deficiencies of modern chemical bonding theories.