We characterize the entanglement structure of multi-electron atoms in the angular momentum eigenbasis—the basis whose orbitals are products of hydrogenic radial functions and spherical harmonics, labeled by quantum numbers
(n,l,m). Four computational results are presented. First, energy-entanglement decoupling: the off-diagonal one-body Hamiltonian (graph Laplacian topology, coupling constant
κ=−1/16) contributes
10–
39 of the correlation energy but less than
0.2 of the entanglement entropy; the off-diagonal electron repulsion contributes
100 of the entanglement. Entanglement entropy scales as
S∼Z−2.56 across He-like ions. Second, basis-intrinsic sparsity: among orbital bases for systems with spherical symmetry, the angular momentum eigenbasis is the unique basis producing sparse electron repulsion integrals (ERIs). Any unitary rotation of orbital indices, no matter how small, fills the ERI tensor from
42 to
99 density in a step-function transition at the identity. The nonzero ERI count is
Z-independent, confirming that sparsity is purely geometric. Third, entanglement network topology: orbital mutual information maps reveal a hub migration pattern—
1s→2s→2p—that tracks the partially filled shell across the first row of the periodic table. Fourth, core-valence decoupling: the core-valence mutual information falls to
≈2×10−3 by
Z=4 and below
10−3 for
Z≥5, quantitatively justifying the composed fiber bundle factorization used in the GeoVac molecular framework. In the composed molecular architecture, per-block entanglement is
R-independent, with core/bond entropy ratios of
50× at matched qubit count. These results establish that the angular momentum eigenbasis decouples one-body energy transport from two-body entanglement, and that the
O(Q2.5) Pauli scaling of the GeoVac qubit Hamiltonians is a direct consequence of this basis choice. This is Paper 26 in the GeoVac series. GeoVac Paper 26. Part of the GeoVac research corpus (precision observations group). Code, tests, and the full paper series: https://github.com/jloutey-hash/geovac. Corpus archive DOI: 10.5281/zenodo.20482394. Corpus version at deposit: v4.75.0.
We show that qubit Hamiltonians derived from spectral graph theory lattices exhibit structurally favorable Pauli decompositions for quantum simulation. After Jordan–Wigner transformation, the GeoVac lattice Hamiltonian yields
O(Q3.15) Pauli string terms in the number of qubits
Q, compared to
O(Q4+) for conventional Gaussian-basis Hamiltonians (our own log-log fit of the published Pauli counts of Trenev et al. [ref] gives
Q4.25 for LiH and
Q3.92 for H
2O, spanning
Q3.9–
Q4.3). The advantage originates in angular momentum selection rules—enforced by Gaunt integrals at the two-electron integral level—which cause the electron repulsion integral (ERI) tensor density to decay as
∼1/M (empirically
≈M−0.85–
M−1) with the number of spatial orbitals
M, while Gaussian ERI tensors remain near-dense at
O(1). Beyond term counts, we quantify two operationally relevant cost metrics: the number of qubitwise-commuting (QWC) measurement groups scales as
O(Q3.36), and the Pauli 1-norm
λ=∑i∣ci∣—which controls both Trotter step counts and qubitization query complexity—scales as
O(Q1.69) with
R2=0.997. The sub-quadratic 1-norm scaling is the key result for fault-tolerant simulation: it implies that Trotter circuit depth grows far more slowly with system size than term counts alone would suggest. All Gaussian baselines are validated against published integral values (Szabo and Ostlund for H
2; analytical STO for He). For composed multi-center systems, the pseudopotential approximation of the composed natural geometry framework [ref] yields block-diagonal electron repulsion integrals with a universal Pauli scaling of
O(Q2.5), independent of molecular topology (exponent spread
0.02 across three molecules). At equal qubit counts, this represents two or more orders of magnitude fewer Pauli terms than Gaussian baselines (published counts of Trenev et al. [ref],
Q3.9–
Q4.3 span fitted by us)—an advantage that grows with system size due to the
∼1.5 exponent gap. These comparisons are at matched qubit counts, not matched accuracy; the composed basis carries classical equilibrium-geometry errors of 5–26% (LiH/BeH
2/H
2O; Sec. (ref)), making the framework optimal for fixed-geometry quantum simulation rather than geometry optimisation. Across the composed molecular library (35 molecules spanning
Z=1–56, H through Ba, including the first transition series ScH–ZnH), the composed Pauli count is exactly linear in the qubit count:
NPauli=11.10×Q (exact, non-identity terms;
d-orbital blocks give 9.23). These counts are realized under a pair-diagonal angular approximation (
ma=mc,
mb=md) adopted deliberately for sparsity; the exact global-
ML Coulomb rule (used in the framework's precision-physics paths, and considered but left on the table here) gives
≈2.5× more terms with the same scaling, under which the
d-block coefficient is in fact higher, not lower (Sec. (ref)). GeoVac Paper 14. Part of the GeoVac research corpus (quantum computing group). Code, tests, and the full paper series: https://github.com/jloutey-hash/geovac. Corpus archive DOI: 10.5281/zenodo.20482394. Corpus version at deposit: v4.75.0.
Fermionic Hamiltonians play a critical role in quantum chemistry, one of the most promising use cases for near-term quantum computers. However, since encoding nonlocal fermionic statistics using conventional qubits results in significant computational overhead, fermionic quantum hardware, such as fermion atom arrays, were proposed as a more efficient platform. In this context, we here study the many-body entanglement structure of fermionic
N-particle states by concentrating on
M-body reduced density matrices (DMs) across various bipartitions in Fock space. The von Neumann entropy of the reduced DM is a basis independent entanglement measure which generalizes the traditional quantum chemistry concept of the one-particle DM entanglement, which characterizes how a single fermion is entangled with the rest. We carefully examine the upper bounds on the
M-body entanglement, which are analogous to the volume law of conventional entanglement measures. To this end, we establish a connection between
M-body reduced DM and the mathematical structure of hypergraphs. Specifically, we show that a special class of hypergraphs, known as
t-designs, corresponds to maximally entangled fermionic states. We also explore fermionic many-body entanglement in random states. We semianalytically demonstrate that the distribution of reduced DMs associated with random fermionic states corresponds to the trace-fixed Wishart-Laguerre random matrix ensemble. In the limit of large single-particle dimension
D and a non-zero filling fraction, random states asymptotically become absolutely maximally entangled. We also analyze many-body entanglement in interacting fermionic systems by using the
M-body DM. We demonstrate that if a particle number conserving fermionic Hamiltonian contains only up to
M-body interaction terms, then its
N-particle ground state cannot be maximally
M-body entangled. As a key step in the proof, we show that the energy expectation value of a maximally
M-body mixed state is equal to the spectral mean of the Hamiltonian on the corresponding
N-particle subspace. We further demonstrate that the many-body entanglement structure of a ground state can place quantitative constraint on the interaction strength of its parent Hamiltonian. We illustrate the theorem and its implications in Hubbard and extended SYK models. Going beyond ground states, we analyze entanglement generation under unitary dynamics from Slater-determinant initial states in these models. We determine early-time growth and estimate entanglement saturation times. Finally, we derive explicit symmetry-refined saturation upper bounds for
M-body entanglement in the presence of an Abelian symmetry.
The ground-state entanglement of a single particle of the N-harmonium system (i.e., a completely-integrable model of
N particles where both the confinement and the two-particle interaction are harmonic) is shown to be analytically determined in terms of
N and the relative interaction strength. For bosons, we compute the von Neumann entropy of the one-body reduced density matrix by using the corresponding natural occupation numbers. There exists a critical number
Nc of particles so that below it, for positive values of the coupling constant, the entanglement grows when the number of particles is increasing; the opposite occurs for
N>Nc. For fermions, we compute the one-body reduced density matrix for the closed-shell spinned case. In the strong coupling regime, the linear entropy of the system decreases when
N is growing. For fixed
N, the entanglement is found (a) to decrease (increase) for negatively (positively) increasing values of the coupling constant, and (b) to grow when the energy is increasing. Moreover, the spatial and spin contributions to the total entanglement are found to be of comparable size.
We present structurally sparse qubit Hamiltonians for the nuclear shell model, constructed by applying the GeoVac angular-sparsity framework to the harmonic oscillator (HO) single-particle basis with a Mayer–Jensen spin–orbit term. The HO shell closures
2,8,20,40,70,112 emerge directly from graph state counting, and the physical magic numbers
2,8,20,28,50,82,126 are recovered with a spin–orbit strength
vls/ℏω≈0.17 and a Nilsson
ℓ(ℓ+1) correction
dℓℓ/ℏω≈0.02. We build the first two-species qubit encoding for the deuteron (
1p+1n,
16 qubits,
592 non-identity Pauli terms,
1-norm
≈342 MeV) using the Minnesota nucleon–nucleon potential and Moshinsky–Talmi brackets, and extend the architecture to helium-4 (
2p+2n,
16 qubits,
712 Pauli terms) with intra-species antisymmetrization and proton–proton Coulomb repulsion. Despite a Hilbert-space dimension
12.25× larger than the deuteron, He-4 requires only
1.20× more Pauli terms — a direct consequence of the angular selection rules that carry through to multi-particle systems. A composed nuclear–electronic deuterium encoding (
26 qubits) validates the multi-block architecture and quantifies the
∼1013 coefficient ratio between nuclear, electronic, and hyperfine scales. We state and apply the Fock projection rigidity theorem: the
S3 conformal projection that makes electronic Hamiltonians equivalent to a graph Laplacian is unique to the Coulomb potential and does not extend to HO or Woods–Saxon systems. For nuclear Hamiltonians, the GeoVac contribution is therefore the angular machinery and qubit encoding, not the conformal projection. All nuclear physics inputs (Minnesota parameters, spin–orbit strength,
ℏω) follow the standard shell-model literature; the quantitative binding energies at
Nshells=2 are far from experiment and should be read as encoding-validation benchmarks, not as a nuclear-structure calculation. GeoVac Paper 23. Part of the GeoVac research corpus (quantum computing group). Code, tests, and the full paper series: https://github.com/jloutey-hash/geovac. Corpus archive DOI: 10.5281/zenodo.20482394. Corpus version at deposit: v4.75.0.