Accurate calculation of spin-state energy gaps is central to spin chemistry. The novel Quantum Phase Difference Estimation (QPDE) algorithm enables direct computation of energy gaps on a quantum computer. However, the required quantum circuits are typically too deep for noisy intermediate-scale quantum (NISQ) devices. In this study, as an initial step toward practical calculations for strongly correlated molecular multi-spin systems, we applied QPDE to two- and three-spin Heisenberg Hamiltonians with various geometries and coupling strengths, including symmetric, asymmetric, spin-frustrated, and non-frustrated configurations. We found that the quantum circuit for the time-evolution operator achieves constant depth due to its match gate-like structure, making it well-suited for NISQ implementation. Proof-of-principle hardware demonstrations using an IBM quantum processor yielded 85%-96% accuracy in determining spin-state energy gaps.
Accurate calculation of spin-state energy gaps is central to spin chemistry. The novel Quantum Phase Difference Estimation (QPDE) algorithm enables direct computation of energy gaps on a quantum computer. However, the required quantum circuits are typically too deep for noisy intermediate-scale quantum (NISQ) devices. In this study, as an initial step toward practical calculations for strongly correlated molecular multi-spin systems, we applied QPDE to two- and three-spin Heisenberg Hamiltonians with various geometries and coupling strengths, including symmetric, asymmetric, spin-frustrated, and non-frustrated configurations. We found that the quantum circuit for the time-evolution operator achieves constant depth due to its match gate-like structure, making it well-suited for NISQ implementation. Proof-of-principle hardware demonstrations using an IBM quantum processor yielded 85%-96% accuracy in determining spin-state energy gaps.
The Quantum Phase Difference Estimation (QPDE) algorithm, as an extension of the Quantum Phase Estimation (QPE), is a quantum algorithm designed to compute the differences of two eigenvalues of a unitary operator by exploiting the quantum superposition of two eigenstates. Unlike QPE, QPDE is free of controlled-unitary operations, and is suitable for calculations on noisy intermediate-scale quantum (NISQ) devices. We present the implementation and verification of a novel early fault-tolerant QPDE algorithm for determining energy gaps across diverse spin system configurations using NISQ devices. The algorithm is applied to the systems described by two and three-spin Heisenberg Hamiltonians with different geometric arrangements and coupling strengths, including symmetric, asymmetric, spin-frustrated, and non-frustrated configurations. By leveraging the match gate-like structure of the time evolution operator of Heisenberg Hamiltonian, we achieve constant-depth quantum circuits suitable for NISQ hardware implementation. Our results on IBM quantum processors show remarkable accuracy ranging from 85\% to 93\%, demonstrating excellent agreement with classical calculations even in the presence of hardware noise. The methodology incorporates sophisticated quantum noise suppression techniques, including Pauli Twirling and Dynamical Decoupling, and employs an adaptive framework. Our findings demonstrate the practical viability of the QPDE algorithm for quantum many-body simulations on current NISQ hardware, establishing a robust framework for future applications.
We develop an energy calculation algorithm leveraging quantum phase difference estimation (QPDE) scheme and a tensor-network-based unitary compression method in the preparation of superposition states and time-evolution gates. Alongside its efficient implementation, this algorithm reduces depolarization noise affections exponentially. We demonstrated energy gap calculations for one-dimensional Hubbard models on IBM superconducting devices using circuits up to 32-system (plus one-ancilla) qubits, a five-fold increase over previous Quantum phase estimation (QPE) demonstrations, at the 7242 controlled-Z gate level of standard transpilation, utilizing a Q-CTRL error suppression module. Additionally, we propose a technique toward molecular executions using spatial orbital localization and index sorting, verified linear polyene simulations up to 21 qubits. Since QPDE can handle the same objectives as QPE, our algorithm represents a leap forward in quantum computing on real devices.
Estimating the energy spectra of quantum many-body systems is a fundamental task in quantum physics, with applications ranging from chemistry to condensed matter. Algorithmic shadow spectroscopy is a recent method that leverages randomized measurements on time-evolved quantum states to extract spectral information. However, implementing accurate time evolution with low-depth circuits remains a key challenge for near-term quantum hardware. In this work, we propose a hybrid quantum-classical protocol that integrates Time Evolution via Probabilistic Angle Interpolation (TE-PAI) into the shadow spectroscopy framework. TE-PAI enables the simulation of time evolution using shallow stochastic circuits while preserving unbiased estimates through quasiprobability sampling. We construct the combined estimator and derive its theoretical properties. Through numerical simulations, we demonstrate that our method accurately resolves energy gaps and exhibits enhanced robustness to gate noise compared to first-order Trotter-based shadow spectroscopy. We further validate the protocol experimentally on up to 20 qubits using IBM quantum hardware. This makes TE-PAI shadow spectroscopy a promising tool for spectral analysis on noisy intermediate-scale quantum (NISQ) devices.
Quantum computers can perform full configuration interaction (full-CI) calculations by utilising the quantum phase estimation (QPE) algorithms including Bayesian phase estimation (BPE) and iterative quantum phase estimation (IQPE). In these quantum algorithms, the time evolution of wave functions for atoms and molecules is simulated conditionally with an ancillary qubit as the control, which make implementation to real quantum devices difficult. Also, most of the problems in chemistry discuss energy differences between two electronic states rather than total energies themselves, and thus direct calculations of energy gaps are promising for future applications of quantum computers to real chemistry problems. In the race of finding efficient quantum algorithms to solve quantum chemistry problems, we test a Bayesian phase difference estimation (BPDE) algorithm, which is a general algorithm to calculate the difference of two eigenphases of unitary operators in the several cases of the direct calculations of energy gaps between two electronic states on quantum computers, including vertical ionisation energies, singlet-triplet energy gaps, and vertical excitation energies. In the BPDE algorithm, state preparation is carried out conditionally on the ancillary qubit, and the time evolution of the wave functions in superposition of two electronic states are executed unconditionally. Based on our test, we conclude that BPDE is capable of computing the energy gap with an accuracy similar to BPE without controlled-time evolution simulations and with the smaller number of iterations in Bayesian optimisations.
Extracting energy spectra from quantum Hamiltonians is a fundamental task for quantum simulation, yet remains challenging on noisy intermediate-scale quantum (NISQ) devices. We propose Measured Quantum Time Evolution (MQTE), an ancilla-free algorithm that estimates energy gaps by applying real-time evolution to a reference state and measuring time-resolved probabilities via repeated projective measurements. Spectral analysis of these signals reveals oscillation frequencies corresponding to eigenvalue differences. Crucially, MQTE exhibits inherent robustness to quantum hardware noise and sampling errors: these disturbances manifest as a white-noise background, which does not distort the underlying spectral structure but rather obscures the frequency information. By increasing the number of measurement samples, the intensity of the background white noise can be suppressed, thereby recovering the original spectral content. We validate the algorithm's performance via numerical simulations on one- and two-dimensional Heisenberg models, demonstrating accurate extraction of energy gaps and resilience against both sampling and circuit-level noise. Experimental implementation on the superconducting quantum processor Tianyan-176-II further confirms the practical feasibility and noise tolerance of MQTE under real hardware conditions. This work provides a robust and scalable framework for quantum spectral estimation in the NISQ era.
We introduce a Basis Adaptive (BA) algorithm for hybrid quantum-classical simulation of correlated quantum many-body systems. Starting from a small set of physically motivated bitstrings, the algorithm iteratively applies a single-step first-order Trotterized circuit on a quantum processor, filters the sampled configurations by enforcing U(1) spin conservation and lattice reflection symmetry, and classically diagonalizes the Hamiltonian in the resulting reduced Hilbert space. This design avoids the variational optimization overhead of VQE, the deep coherent circuits required by QPE, and the symmetry-violating subspaces that arise in SKQD. The ground-state energy error is bounded analytically by 8∥H∥(1−αDT)1/2, where αDT is the probability weight captured by the DT sampled basis states. This bound connects algorithm performance directly to ground-state sparsity and explains the observed accuracy hierarchy across different phases. Benchmarked on the spin-1/2 Heisenberg XXZ chain (up to N=62 qubits on the IBM Heron processor), the algorithm achieves a 3.5% energy error in the gapped Neel phase (Δ=2.0) and below 0.5% at the ferromagnetic boundary (Δ=−1.0). The accuracy degrades to 28.7% in the strongly quasi-long-range-ordered regime (Δ=0.5). Spin-spin correlation functions are reproduced across all regimes, confirming that symmetry-filtered real-time sampling provides a practical and noise-resilient pathway to ground-state properties on near-term quantum hardware.