Quantum correlations in molecules: from quantum resourcing to chemical bonding
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Author / Producer
Date
2023-01
Publication Type
Journal Article
ETH Bibliography
yes
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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)
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published
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Journal / series
Volume
8 (1)
Pages / Article No.
15015
Publisher
IOP Publishing
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Software
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Date collected
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Subject
quantum correlations; entanglement; molecular systems; chemical bond; fermions; quantum resources
Organisational unit
03736 - Reiher, Markus / Reiher, Markus