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arXiv:2207.03848

Fermionic Entanglement and Correlation

Lexin Ding

Published Jul 8, 2022• 0 citations
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Abstract

Entanglement plays a central role in numerous fields of quantum science. However, as one departs from the typical "Alice versus Bob" setting into the world of indistinguishable fermions, it is not immediately clear how the concept of entanglement is defined among these identical particles. Our endeavor to recover the notion of subsystems, or mathematically speaking, the tensor product structure of the Hilbert space, lead to two natural pictures of defining fermionic entanglement: the particle picture and the mode picture. In the particle picture, entanglement characterizes the deviation of a fermionic quantum state from the non-interacting ones, e.g., single Slater determinants. In the mode picture, we recover the notion of subsystems, by referring to the partitioning of the orbital/mode that the fermions occupy, which allows us to naturally adopt the formalism of entanglement between distinguishable constituents. Both pictures reveal essential and interconnected aspects of fermionic entanglement, and thus offer precise tools for studying electron entanglement in highly relevant systems such as atoms and molecules. We showcase here two applications: i) resolving the correlation paradox in the molecular dissociation limit, ii) quantitative electronic structure analysis with orbital entanglement.

DOI
10.48550/arxiv.2207.03848

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Entanglement plays a central role in numerous fields of quantum science. However, as one departs from the typical "Alice versus Bob" setting into the world of indistinguishable fermions, it is not immediately clear how the concept of entanglement is defined among these identical particles. Our endeavor to recover the notion of subsystems, or mathematically speaking, the tensor product structure of the Hilbert space, lead to two natural pictures of defining fermionic entanglement: the particle picture and the mode picture. In the particle picture, entanglement characterizes the deviation of a fermionic quantum state from the non-interacting ones, e.g., single Slater determinants. In the mode picture, we recover the notion of subsystems, by referring to the partitioning of the orbital/mode that the fermions occupy, which allows us to naturally adopt the formalism of entanglement between distinguishable constituents. Both pictures reveal essential and interconnected aspects of fermionic entanglement, and thus offer precise tools for studying electron entanglement in highly relevant systems such as atoms and molecules. We showcase here two applications: i) resolving the correlation paradox in the molecular dissociation limit, ii) quantitative electronic structure analysis with orbital entanglement.
The interplay between electron interaction and geometry in a molecular system can lead to rather paradoxical situations. The prime example is the dissociation limit of the hydrogen molecule. While a significant increase of the distance r between the two nuclei marginalizes the electron–electron interaction, the exact ground state does, however, not take the form of a single Slater determinant. By first reviewing and then employing concepts from quantum information theory, we resolve this paradox and its generalizations to more complex systems in a quantitative way. To be more specific, we illustrate and prove that thermal noise due to finite, possibly even just infinitesimally low, temperature T will destroy the entanglement beyond a critical separation distance r crit ( T ) entirely. Our analysis is comprehensive in the sense that we simultaneously discuss both total correlation and entanglement in the particle picture as well as in the orbital/mode picture. Our results reveal a conceptually new characterization of static and dynamical correlation in ground states by relating them to the (non)robustness of correlation with respect to thermal noise.
Unlike for bipartite states consisting of distinguishable particles, in the case of identical parties the notion of entanglement is still under debate. In the following, we review two different approaches to the entanglement of systems consisting of two bosons or fermions; the first approach is based on the particle aspect typical of first quantization and identifies separable pure states as those that allow to assign two orthogonal single particle vector states to both parties. The second approach makes full use of the mode aspect of second quantization whereby separability can be formulated as absence of nonlocal correlation among two different sets of modes. While the first approach applies to pure states only, the second one is more general and characterizes generic entangled states. In the following, we shall show that the mode-based approach indeed contains the particle-based one.
Quantum entanglement of identical particles is essential in quantum information theory. Yet, its correct determination remains an open issue hindering the general understanding and exploitation of many-particle systems. Operator-based methods have been developed that attempt to overcome the issue. Here we introduce a state-based method which, as second quantization, does not label identical particles and presents conceptual and technical advances compared to the previous ones. It establishes the quantitative role played by arbitrary wave function overlaps, local measurements and particle nature (bosons or fermions) in assessing entanglement by notions commonly used in quantum information theory for distinguishable particles, like partial trace. Our approach furthermore shows that bringing identical particles into the same spatial location functions as an entangling gate, providing fundamental theoretical support to recent experimental observations with ultracold atoms. These results pave the way to set and interpret experiments for utilizing quantum correlations in realistic scenarios where overlap of particles can count, as in Bose-Einstein condensates, quantum dots and biological molecular aggregates.
We analyze the problem of quantifying entanglement in pure and mixed states of fermionic systems with a fixed number parity yet not necessarily a fixed particle number. The mode entanglement between one single-particle level and its orthogonal complement is first considered, and an entanglement entropy for such a partition of a particular basis of the single-particle Hilbert space H\mathcal{H}H is defined. The sum over all single-particle modes of this entropy is introduced as a measure of the total entanglement of the system with respect to the chosen basis and it is shown that its minimum over all bases of H\mathcal{H}H is a function of the one-body density matrix. Furthermore, we show that if minimization is extended to all bases related through a Bogoliubov transformation, then the entanglement entropy is a function of the generalized one-body density matrix. These results are then used to quantify entanglement in fermion systems with four single-particle levels. For general pure states of such a system a closed expression for the fermionic concurrence is derived, which generalizes the Slater correlation measure defined by J. Schliemann et al. [Phys. Rev. A 64, 022303 (2001)], implying that particle entanglement may be seen as minimum mode entanglement. It is also shown that the entanglement entropy defined before is related to this concurrence by an expression analogous to that in the two-qubit case. For mixed states of this system the convex roof extension of the previous concurrence and entanglement entropy is evaluated analytically, extending the results in previous reference to general states.
Orbital rotations are used in quantum many-body physics and chemistry to reduce the complexity of quantum states by compressing their correlation into a small set of relevant orbitals. In striking contrast, quantum information processing strives for the opposite: orbitals that maximize entanglement as a resource. Motivated by this, we prove that Slater determinants of NNN fermions on a lattice of dA+dB=dd_A + d_B = ddA​+dB​=d sites, although free of particle correlation, can carry up to min⁡{dA,dB,N,d−N}\min\{d_A, d_B, N, d-N\}min{dA​,dB​,N,d−N} ebits of orbital entanglement. Given enough particles and holes, this equals the maximum over all fermionic states. For arbitrary free states, we derive the maximal orbital total correlation in closed form for all bipartitions, the finest partition, and all partitions of up to five sites, using new majorization relations for Hermitian matrices. Taken together, these results turn mean-field states, the starting point of most many-body methods in physics and chemistry, into a viable resource for quantum information processing.
Quantum entanglement manifests itself in non-local correlations between the constituents of a system. In its simplest realization, a measurement on one subsystem is affected by a prior measurement on its partner, irrespective of their separation. For multiple parties, purely collective types of entanglement exist but their detection, even theoretically, remains an outstanding open question. Here, we argue that all forms of multipartite entanglement entirely disappear during the typical evolution of a physical state as it heats up, evolves in time in a large family of dynamical protocols, or as its parts become separated. We focus on the generic case where the system interacts with an environment. These results mainly follow from the geometry of the entanglement-free continent in the space of physical states, and hold in great generality. We illustrate these phenomena with a frustrated molecular quantum magnet in and out of equilibrium, and a quantum spin chain. In contrast, if the particles are fermions, such as electrons, another notion of entanglement exists that protects bipartite quantum correlations. However, genuinely collective fermionic entanglement disappears during typical evolution, thus sharing the same fate as in bosonic systems. These findings provide fundamental knowledge about the structure of entanglement in quantum matter and architectures, paving the way for its manipulation.