Quantum correlations in molecules: from quantum resourcing to chemical bonding

Ding, Lexin; Knecht, Stefan; Zimboras, Zoltan and Schilling, Christian (2022): Quantum correlations in molecules: from quantum resourcing to chemical bonding. In: Quantum Science and Technology, Vol. 8, No. 1

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 2ln(2)

• Item Type: Journal article
• Faculties: Physics
• Subjects: 500 Science > 530 Physics
• ISSN: 2058-9565
• Language: English
• DFG: Gefördert durch die Deutsche Forschungsgemeinschaft (DFG) - 491502892