Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2207.03377

Quantifying Electron Entanglement Faithfully

Lexin Ding, Zoltán Zimborás, Christian Schilling

Published Jul 7, 2022• 4 citations
arXivHTMLPDF

Abstract

Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites no faithful entanglement measure is known yet. By exploiting the spin symmetries of realistic many-electron systems, we succeed in deriving a closed formula for the relative entropy of entanglement between electron orbitals. Its broad applicability in the quantum sciences is demonstrated: (i) in light of the second quantum revolution, it quantifies the true physical entanglement by incorporating the crucial fermionic superselection rule (ii) an analytic description of the long-distance entanglement in free electron chains is found, refining Kohn's locality principle (iii) the bond-order wave phase in the extended Hubbard model can be confirmed, and (iv) the quantum complexity of common molecular bonding structures could be marginalized through orbital transformations, thus rationalizing zero-seniority wave function ansatzes.

DOI
10.48550/arxiv.2207.03377

Related papers

Concept of Orbital Entanglement and Correlation in Quantum Chemistry

Lexin Ding, Sam Mardazad, Sreetama Das +4 more

A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements in numerical methods and may lead to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement seen previously. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.

arXiv:2006.00961•Journal of Chemical Theory and Computation•Dec 2, 2020•74 citations

Physical entanglement between localized orbitals

Lexin Ding, Gesa Dünnweber, Christian Schilling

Abstract The goal of the present work is to guide the development of quantum technologies in the context of fermionic systems. For this, we first elucidate the process of entanglement swapping in electron systems such as atoms, molecules or solid bodies. This demonstrates the significance of the number-parity superselection rule and highlights the relevance of localized few-orbital subsystems for quantum information processing tasks. Then, we explore and quantify the entanglement between localized orbitals in two systems, a tight-binding model of non-interacting electrons and the hydrogen ring. For this, we apply the first closed formula of a faithful entanglement measure, derived in (arXiv: 2207.03377 ) as an extension of the von Neumann entropy to genuinely correlated many-orbital systems. For both systems, long-distance entanglement is found at low and high densities η, whereas for medium densities, η ≈ 1 2 , practically only neighboring orbitals are entangled. The Coulomb interaction does not change the entanglement pattern qualitatively except for low and high densities where the entanglement increases as function of the distance between both orbitals.

arXiv:2303.14170•Quantum Science and Technology•Oct 6, 2023•13 citations

Quantifying entanglement of overlapping indistinguishable particles

J. R. Gittings

This thesis develops the quantitative study of quantum entanglement in systems of identical particles. Understanding this topic is essential for the construction of quantum information processing devices involving identical particles. A brief overview of necessary concepts and methods, such as the density matrix, the entanglement in pure and mixed states of distinguishable particles, and some common applications of entanglement is given in the introduction. Some competing methods of calculating the entanglement in bipartite pure states of indistinguishable particles are examined. It is shown that only the 'site entropy' measure introduced by Zanardi satisfies all the criteria for a correct entanglement measure. A teleportation protocol which utilizes all the entanglement carried (in both the spin and space degrees of freedom) in a doubly- occupied molecular bonding orbital is presented. The output from an interferometer in a thought experiment described by Omar et al. is studied as an example to see whether entanglement can be separated into space-only, spin-only, and space-spin components. A similar exercise is performed for a doubly-occupied molecular bonding orbital. The relationship between these results and the application of superselection rules (SSRs) to the quantification of useful entanglement is discussed. A numerical method for estimating the entanglement of formation of a mixed state of arbitrary dimension by a conjugate gradient algorithm is described. The results of applying an implementation of the algorithm to both random and isotropic states of 2 qutrits (i.e. two three-dimensional systems) is described. Existing work on calculating entanglement between two sites in various spin systems is outlined. New methods for calculating the entanglement between two sites in various types of degenerate quantum gas - a Fermi gas, a Bose condensate, and a BCS superconductor - are described. The results of numerical studies of the entanglement in a normal metal and a BCS superconductor are reported, both with and without the application of superselection rules for local particle number conservation.

•Jan 1, 2006•1 citation

A new measure of orbital entanglement: the single-site Anderson model as an exact test case

Marco Lo Schiavo, Alfonso Romano, Canio Noce

We introduce a new measure of quantum entanglement, the orbital concurrence, designed to quantify orbital correlations in interacting multi-orbital electron systems. This quantity extends the concept of concurrence, originally developed for charge and spin degrees of freedom, to the orbital sector, providing a compact and physically transparent characterization of orbital entanglement. To test the validity and usefulness of this measure, we apply it to the single-site Anderson model, a paradigmatic and exactly solvable system that captures the essential interplay between localized correlated electrons and itinerant ones. In this framework, we derive exact, fully analytical expressions for the orbital concurrence and investigate its behavior in different regimes of interaction strength and hybridization. Our results demonstrate the diagnostic power of the proposed measure and open the way to its use in more complex multi-orbital impurities and lattice models.

Journal of Physics Condensed Matter•May 18, 2026•0 citations

Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds

Matthieu Mottet, Paweł Tecmer, Katharina Bogusławski +2 more

The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be determined as an expectation value of a quantum chemical operator. We recently demonstrated [Boguslawski et al., J. Chem. Theory Comput., 2013, 9, 2959-2973] that one- and two-orbital-based entanglement measures can be applied to interpret electronic wave functions in terms of orbital correlation. Orbital entanglement emerged as a powerful tool to provide a qualitative understanding of bond-forming and bond-breaking processes, and allowed for an estimation of bond orders of simple diatomic molecules beyond the classical bonding models. In this article we demonstrate that the orbital entanglement analysis can be extended to polyatomic molecules to understand chemical bonding.

arXiv:1401.5437•Physical Chemistry Chemical Physics•Jan 1, 2014•52 citations

Quantum correlations in molecules: from quantum resourcing to chemical bonding

Lexin Ding, Stefan Knecht, Zoltán Zimborás +1 more

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.

arXiv:2205.15881•Quantum Science and Technology•Nov 22, 2022•27 citations
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites no faithful entanglement measure is known yet. By exploiting the spin symmetries of realistic many-electron systems, we succeed in deriving a closed formula for the relative entropy of entanglement between electron orbitals. Its broad applicability in the quantum sciences is demonstrated: (i) in light of the second quantum revolution, it quantifies the true physical entanglement by incorporating the crucial fermionic superselection rule (ii) an analytic description of the long-distance entanglement in free electron chains is found, refining Kohn's locality principle (iii) the bond-order wave phase in the extended Hubbard model can be confirmed, and (iv) the quantum complexity of common molecular bonding structures could be marginalized through orbital transformations, thus rationalizing zero-seniority wave function ansatzes.
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements in numerical methods and may lead to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement seen previously. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.
Abstract The goal of the present work is to guide the development of quantum technologies in the context of fermionic systems. For this, we first elucidate the process of entanglement swapping in electron systems such as atoms, molecules or solid bodies. This demonstrates the significance of the number-parity superselection rule and highlights the relevance of localized few-orbital subsystems for quantum information processing tasks. Then, we explore and quantify the entanglement between localized orbitals in two systems, a tight-binding model of non-interacting electrons and the hydrogen ring. For this, we apply the first closed formula of a faithful entanglement measure, derived in (arXiv: 2207.03377 ) as an extension of the von Neumann entropy to genuinely correlated many-orbital systems. For both systems, long-distance entanglement is found at low and high densities η, whereas for medium densities, η ≈ 1 2 , practically only neighboring orbitals are entangled. The Coulomb interaction does not change the entanglement pattern qualitatively except for low and high densities where the entanglement increases as function of the distance between both orbitals.
This thesis develops the quantitative study of quantum entanglement in systems of identical particles. Understanding this topic is essential for the construction of quantum information processing devices involving identical particles. A brief overview of necessary concepts and methods, such as the density matrix, the entanglement in pure and mixed states of distinguishable particles, and some common applications of entanglement is given in the introduction. Some competing methods of calculating the entanglement in bipartite pure states of indistinguishable particles are examined. It is shown that only the 'site entropy' measure introduced by Zanardi satisfies all the criteria for a correct entanglement measure. A teleportation protocol which utilizes all the entanglement carried (in both the spin and space degrees of freedom) in a doubly- occupied molecular bonding orbital is presented. The output from an interferometer in a thought experiment described by Omar et al. is studied as an example to see whether entanglement can be separated into space-only, spin-only, and space-spin components. A similar exercise is performed for a doubly-occupied molecular bonding orbital. The relationship between these results and the application of superselection rules (SSRs) to the quantification of useful entanglement is discussed. A numerical method for estimating the entanglement of formation of a mixed state of arbitrary dimension by a conjugate gradient algorithm is described. The results of applying an implementation of the algorithm to both random and isotropic states of 2 qutrits (i.e. two three-dimensional systems) is described. Existing work on calculating entanglement between two sites in various spin systems is outlined. New methods for calculating the entanglement between two sites in various types of degenerate quantum gas - a Fermi gas, a Bose condensate, and a BCS superconductor - are described. The results of numerical studies of the entanglement in a normal metal and a BCS superconductor are reported, both with and without the application of superselection rules for local particle number conservation.
We introduce a new measure of quantum entanglement, the orbital concurrence, designed to quantify orbital correlations in interacting multi-orbital electron systems. This quantity extends the concept of concurrence, originally developed for charge and spin degrees of freedom, to the orbital sector, providing a compact and physically transparent characterization of orbital entanglement. To test the validity and usefulness of this measure, we apply it to the single-site Anderson model, a paradigmatic and exactly solvable system that captures the essential interplay between localized correlated electrons and itinerant ones. In this framework, we derive exact, fully analytical expressions for the orbital concurrence and investigate its behavior in different regimes of interaction strength and hybridization. Our results demonstrate the diagnostic power of the proposed measure and open the way to its use in more complex multi-orbital impurities and lattice models.
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be determined as an expectation value of a quantum chemical operator. We recently demonstrated [Boguslawski et al., J. Chem. Theory Comput., 2013, 9, 2959-2973] that one- and two-orbital-based entanglement measures can be applied to interpret electronic wave functions in terms of orbital correlation. Orbital entanglement emerged as a powerful tool to provide a qualitative understanding of bond-forming and bond-breaking processes, and allowed for an estimation of bond orders of simple diatomic molecules beyond the classical bonding models. In this article we demonstrate that the orbital entanglement analysis can be extended to polyatomic molecules to understand 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 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.