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arXiv:2303.14170 · Quantum Science and Technology

Physical entanglement between localized orbitals

Lexin Ding, Gesa Dünnweber, Christian Schilling

Published Oct 6, 2023• 13 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1088/2058-9565/ad00d9

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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.
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.
The constituents of a quantum many-body system can be inextricably linked, a phenomenon known as quantum entanglement. Entanglement can be used as a resource for quantum computing, quantum communication and detecting phase transitions, among others. The amount of entanglement can be quantified via the von Neumann and Rényi entropies, which have their origins in information theory. In this work, the quantum entanglement between subsystems of a one dimen- sional lattice model of fermions is quantified. The von Neumann and Rényi entropies were calculated for two types of subsystems. In the first study, the subsystems were treated as two subsets of particles, and in the second, as two spatial subregions. Finally, by considering particle superselection rules, the amount of entanglement that can actually be accessed as a resource was calcu- lated. In all cases, the quantum entanglement served to detect phase transitions in the model.
Abstract Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O2 molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques, we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction.
Abstract The quantum superposition principle has been extensively utilized in the quantum mechanical description of bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of near-exact electronic wavefunctions. On the other hand, its existence in composite systems may give rise to nonclassical correlations that are regarded as a resource in quantum technologies. Here, we approach the electronic ground states of three prototypical molecules in the light of the framework set by fermionic information theory. By introducing the notion of orbital discord, we additively decompose the pairwise orbital correlations into their classical and quantum parts in the presence of superselection rules. We observe that quantum orbital correlations can be stronger than classical orbital correlations though not often. Moreover, quantum orbital correlations can survive even in the absence of orbital entanglement depending on the symmetries of the constituent orbitals. Finally, we demonstrate that orbital entanglement would be underestimated if the orbital density matrices were treated as qubit states.
With progress toward more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the quantum correlations of electrons. Here, we analyze the formation of orbital (mode) and particle entanglement in strongly correlated materials due to the Coulomb interaction between the electrons. We extend the analysis to include spectroscopic measurements of the electronic structure, with a particular focus on the photoemission process. To study the role of the different forms of electronic entanglement, including the effect of particle-number superselection rules, we propose and analyze three different electronic teleportation schemes: quantum teleportation within (i) a molecule on graphene, (ii) a nitrogen-vacancy center, and (iii) a quantum dot array.