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The N-representability problem places fundamental constraints on reduced density matrices (RDMs) that originate from physical many-fermion quantum states. Motivated by recent developments in functional theories, we introduce a hierarchy of ensemble one-body N-representability problems that incorporate partial knowledge of the one-body RDMs (1RDMs) within an ensemble of N-fermion states with fixed weights wi. Specifically, we propose a systematic relaxation that reduces the refined problem—where full 1RDMs are fixed for certain ensemble elements—to a more tractable form involving only natural occupation number vectors. Remarkably, we show that this relaxed problem is related to a generalization of Horn’s problem, enabling an explicit solution by combining its constraints with those of the weighted ensemble N-representability conditions. An additional convex relaxation yields a convex polytope that provides physically meaningful restrictions on lattice site occupations in ensemble density functional theory for excited states.

The Pauli exclusion principle governs the fundamental structure and function of fermionic systems from molecules to materials. Nonetheless, when such a fermionic system is in a pure state, it is subject to additional restrictions known as the generalized Pauli constraints (GPCs). Here we verify experimentally the violation of the GPCs for an open quantum system using data from a superconducting-qubit quantum computer. We prepare states of systems with three-to-seven qubits directly on the quantum device and measure the one-fermion reduced density matrix (1-RDM) from which we can test the GPCs. We find that the GPCs of the 1-RDM are sufficiently sensitive to detect the openness of the 3-to-7 qubit systems in the presence of a single-qubit environment. Results confirm experimentally that the openness of a many-fermion quantum system can be decoded from only a knowledge of the 1-RDM with potential applications from quantum computing and sensing to noise-assisted energy transfer. Fermionic systems in a pure state are subject to restrictions on the natural orbital occupation, known as the generalized Pauli constraints. The authors probe the violation of such constraints in 3-to-7 qubit systems, experimentally demonstrating that the one-fermion reduced density matrix encodes the openness of a fermionic quantum system.

Abstract The Pauli exclusion principle governs the fundamental structure and function of fermionic systems from molecules to materials. Nonetheless, when such a fermionic system is in a pure state, it is subject to additional restrictions known as the generalized Pauli constraints (GPCs). Here we verify experimentally the violation of the GPCs for an open quantum system using data from a superconducting-qubit quantum computer. We prepare states of systems with three-to-seven qubits directly on the quantum device and measure the one-fermion reduced density matrix (1-RDM) from which we can test the GPCs. We find that the GPCs of the 1-RDM are sufficiently sensitive to detect the openness of the 3-to-7 qubit systems in the presence of a single-qubit environment. Results confirm experimentally that the openness of a many-fermion quantum system can be decoded from only a knowledge of the 1-RDM with potential applications from quantum computing and sensing to noise-assisted energy transfer.

We introduce an entanglement witness that identifies off-diagonal long-range order (ODLRO) -- a distinctive form of entanglement -- in systems containing both fermionic and bosonic particles. By analyzing the particle-hole reduced density matrices of each subsystem, the approach detects ODLRO independently in both fermionic and bosonic sectors and identifies when long-range order develops across the entire mixed-particle system. The witness also quantifies the magnitude of ODLRO within each particle type, revealing how fermionic and bosonic correlations combine to form the total entanglement of the system, including a bosonic condensation of particle-hole pairs driven by many-body correlations rather than particle statistics. Using the Lipkin-Meshkov-Glick spin model, we show how the transition from ODLRO localized to one particle type to ODLRO shared by both particle types captures the onset of collective entanglement in a mixed-particle environment, providing new insight into systems where fermionic and bosonic correlations coexist.

Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present an algorithm that combines classical shadow tomography with physical constraints on the two-electron reduced density matrix (2-RDM) to treat excited states. The method reduces the number of measurements of the many-electron 2-RDM on quantum computers by (i) approximating the quantum state through a random sampling technique called shadow tomography and (ii) ensuring that the 2-RDM represents an \\(N\\)-electron system through imposing \\(N\\)-representability constraints by semidefinite programming. This generalizes recent work on the \\(N\\)-representability-enhanced shadow tomography of ground-state 2-RDMs. We compute excited-state energies and 2-RDMs of the H\\(_4\\) chain and analyze the critical points along the photoexcited reaction pathway from gauche-1,3-butadiene to bicyclobutane via a conical intersection. The results show that the generalized shadow tomography retains critical multireference correlation effects while significantly reducing the number of required measurements, offering a promising avenue for the efficient treatment of electronically excited states on quantum devices.

Classical shadow tomography provides a randomized scheme for approximating the quantum state and its properties at reduced computational cost with applications in quantum computing. In this Letter we present an algorithm for realizing fewer measurements in the shadow tomography of many-body systems by imposing \\(N\\)-representability constraints. Accelerated tomography of the two-body reduced density matrix (2-RDM) is achieved by combining classical shadows with necessary constraints for the 2-RDM to represent an \\(N\\)-body system, known as \\(N\\)-representability conditions. We compute the ground-state energies and 2-RDMs of hydrogen chains and the N\\(_{2}\\) dissociation curve. Results demonstrate a significant reduction in the number of measurements with important applications to quantum many-body simulations on near-term quantum devices.

Here we show that shadow tomography can generate an efficient and exact ansatz for the many-fermion wave function on quantum devices. We derive the shadow ansatz -- a product of transformations applied to the mean-field wave function -- by exploiting a critical link between measurement and preparation. Each transformation is obtained by measuring a classical shadow of the residual of the contracted Schr\"odinger equation (CSE), the many-electron Schr\"odinger equation (SE) projected onto the space of two electrons. We show that the classical shadows of the CSE vanish if and only if the wave function satisfies the SE and, hence, that randomly sampling only the two-electron space yields an exact ansatz regardless of the total number of electrons. We demonstrate the ansatz's advantages for scalable simulations -- fewer measurements and shallower circuits -- by computing H\\(_{3}\\) on simulators and a quantum device.

The \\(N\\)-representability problem places fundamental constraints on reduced density matrices (RDMs) that originate from physical many-fermion quantum states. Motivated by recent developments in functional theories, we introduce a hierarchy of ensemble one-body \\(N\\)-representability problems that incorporate partial knowledge of the one-body reduced density matrices (1RDMs) within an ensemble of \\(N\\)-fermion states with fixed weights \\(w_i\\). Specifically, we propose a systematic relaxation that reduces the refined problem -- where full 1RDMs are fixed for certain ensemble elements -- to a more tractable form involving only natural occupation number vectors. Remarkably, we show that this relaxed problem is related to a generalization of Horn's problem, enabling an explicit solution by combining its constraints with those of the weighted ensemble \\(N\\)-representability conditions. An additional convex relaxation yields a convex polytope that provides physically meaningful restrictions on lattice site occupations in ensemble density functional theory for excited states.

Quantum phenomena such as entanglement provide powerful resources for enhancing classical sensing. Here, we theoretically show that collective entanglement of spin qubits, arising from a condensation of particle-hole pairs, can strongly amplify transitions between ground and excited spin states, potentially improving signal contrast in optically detected magnetic resonance. This collective state exhibits an \\(\\mathcal{O}(\\sqrt{N})\\) enhancement of the transition amplitude with respect to an applied microwave field, where \\(N\\) is the number of entangled spin qubits. We computationally realize this amplification using an ensemble of \\(N\\) triplet spins with magnetic dipole interactions, where the largest transition amplitudes occur at geometries for which the condensation of particle-hole pairs is strongest. This effect, robust to noise, originates from the concentration of entanglement into a single collective mode, reflected in a large eigenvalue of the particle-hole reduced density matrix -- an entanglement witness of condensation analogous to off-diagonal long-range order, though realized here in a finite system. These results offer a design principle for quantum sensors that exploit condensation-inspired entanglement to boost sensitivity in spin-based platforms.

Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent \\(N\\)-electron states -- known as \\(N\\)-representability conditions -- because of statistical and hardware noise. We present a correlated purification framework based on semidefinite programming to restore accuracy to these noisy, unphysical two-electron RDMs. The method performs a bi-objective optimization that minimizes both the many-electron energy and the nuclear norm of the change in the measured 2-RDM. The nuclear norm, often employed in matrix completion, promotes low-rank, physically meaningful corrections to the 2-RDM, while the energy term acts as a regularization term that can improve the purity of the ground state. While the method is particularly effective for the ground state, it can also be applied to excited and non-stationary states by decreasing the weight of the energy relative to the error norm. In an application to fermionic shadow tomography of large hydrogen chains, correlated purification yields substantial reductions in both energy and 2-RDM error, achieving chemical accuracy across dissociation curves. This framework provides a robust strategy for tomography in many-body quantum simulations.