We develop a sparse operator-centric realization of $n$-qubit variational quantum algorithms in the complex Clifford algebra $\mathrm{Cl}(2n,\mathbb{C}) \cong M(2^n,\mathbb{C})$. Density operators, gates, observables, channels, fermionic modes, and adaptive-selection observables are represented in one Pauli-word algebra, with the Jordan--Wigner map providing the exact bridge to anticommuting Clifford generators. We distinguish general Pauli-word rotations from Spin-group rotors and formulate the familiar odd-$Y$ restriction for real-state adaptive ansatzes as an exact transpose-parity statement: for real Hamiltonians and real states, every candidate Pauli word containing an even number of $Y$ factors has zero ADAPT gradient, while odd-$Y$ rotations preserve the real sector. For the critical open transverse-field Ising chain, a depth-three Hamiltonian variational ansatz gives relative energy errors $4.84\times10^{-5}$, $2.19\times10^{-3}$, and $3.67\times10^{-3}$ for $n=4,5,6$. A compact local ADAPT pool is exact at $n=4$ but leaves residual errors at larger sizes; a systematic contiguous three-local odd-$Y$ pool reaches relative errors below $1.3\times10^{-12}$ for $n\leq6$. In 100-seed finite-shot tests at $n=4$, fixed-shot selection succeeds in $0/100$ runs, whereas uniform escalation and confidence-bound racing each succeed in $84/100$ runs; racing lowers median shots by $34\%$. We claim no asymptotic speedup over matrix methods. The contribution is a corrected algebraic formulation, a density-operator derivation and implementation of the real-sector pool filter, and a reproducible study of measurement-limited adaptive selection.
Quantum subspace methods are often compared by basis dimension or energyerror, although their dominant experimental costs arise from different statepreparations, measurement settings, and shot allocations. We present theDyadic Adaptive Clifford-Algebra Subspace Eigensolver (DA-CASE), whose basisstates are virtual directions $A_i|\psi\rangle$ generated from one reference.Overlap, Hamiltonian, and observable matrices are reconstructed from onecached set of Pauli expectations on that reference. The method thereforetrades multiple prepared basis states for a potentially wide measurement bank.We make that trade explicit on a frozen eight-qubit H$_4$ Hamiltonian. Twogenerator resolutions reach the same nine-dimensional subspace and the sameenergy to machine precision, while the retained bank changes from 7371 to 2240Pauli words. A reference-conditioned symmetry test certifies the narrower spanwithout asserting that its individual Pauli words conserve the sector asabstract operators. Independently, a dyadic commuting hierarchy reduces thedeterminant bank from 913 qubit-wise-commuting settings to 64 fully commutingsettings, while exposing the added logical-CX cost. In a separate four-qubitfinite-shot diagnostic, covariance-aware allocation reduces theprojected-matrix variance target by 68.9%. Mode-wise overlap regularizationremoves the observed catastrophic energy estimates and lowers RMSE, butdoubles the median error relative to a fixed cutoff. These are small-instanceexact and Monte Carlo results, not a hardware demonstration, scaling result,or quantum advantage claim. The contribution is a single-referencemeasurement architecture and a resource ledger that keeps contexts, settings,shots, circuit depth, and post-selection retries in their proper units.
The seamless integration of Density Functional Theory (DFT) with quantum variational algorithms is essential for the predictive simulation of strongly correlated materials. In this work, we present an end-to-end computational pipeline - comprising DFT geometry relaxation, non-self-consistent field (NSCF) calculations, and Wannier-based orbital localization - to prepare active-space Hamiltonians for quantum embedding. We utilize the Adaptive Variational Quantum Eigensolver (ADAPT-VQE) framework, significantly enhanced by a Greedy-Operator Commutativity Partitioning (GOCP) approach and a Taylor-expanded O(5) operator evolution strategy to efficiently manage the exponential scaling of the Hilbert space. We demonstrate this framework through a systematic benchmark study of Li-hBN, mapping the system onto qubit registers and investigating the convergence behavior as the active space is expanded from 8 to 14 spatial orbitals. Our results quantify the relationship between active-space size and computational demand, identifying a critical"scaling wall"where classical simulation costs transition from manageable to intractable. This study provides a rigorous performance baseline for the DFT-to-ADAPT-VQE workflow and offers empirical insights into the memory and processing limits currently facing hybrid quantum-classical architectures using advanced co-processing strategies.
The Variational Quantum Eigensolver (VQE) and its adaptive variants, such as ADAPT-VQE, are central to the study of strongly correlated quantum systems. However, the classical simulation of the ansatz growth process remains constrained by the exponential scaling of operator space and the associated computational cost of unitary evolution. We introduce the Greedy Operator Commutativity Partitioning (GOCP) framework, an analytical methodology designed to optimize both operator selection and state evolution. By reformulating complex unitary rotations as a chained sequence of fifth-order O(5) Taylor series expansions, GOCP bypasses the need for explicit matrix exponentiation, reducing the computational task to a sequence of sparse matrix-vector operations. We evaluate the performance of this framework across diverse molecular systems, including BeH2 and strongly correlated H2O geometries, utilizing both Jordan-Wigner and Bravyi-Kitaev mappings. Our results demonstrate that the GOCP framework maintains exceptional numerical fidelity-exceeding 1 - 10^-6 in state fidelity-while achieving sub-chemical accuracy in ground-state energy calculations. By enabling the simulation of operator manifolds exceeding 2.68 x 10^8 elements with high efficiency, this approach provides a scalable and rigorous pathway for exploring deep variational circuits in complex quantum many-body systems.