Simulating electron-phonon interactions on quantum computers remains challenging, with most algorithmic effort focused on Hamiltonian simulation and circuit optimization. In this work, we study the single-electron Holstein model and propose an initial-state ansatz that substantially enhances ground state overlap in the strong coupling regime, thereby reducing the number of iterations required in standard quantum phase estimation. We further show that this ansatz can be implemented efficiently and yields an exponential reduction in overall circuit costs relative to conventional initial guesses. Our results highlight the practical value of incorporating physical intuition into initial state preparation for electron-phonon coupled systems.
Simulating electron-phonon interactions on quantum computers remains challenging, with most algorithmic effort focused on Hamiltonian simulation and circuit optimization. In this work, we study the single-electron Holstein model and propose an initial-state ansatz that substantially enhances ground state overlap in the strong coupling regime, thereby reducing the number of iterations required in standard quantum phase estimation. We further show that this ansatz can be implemented efficiently and yields an exponential reduction in overall circuit costs relative to conventional initial guesses. Our results highlight the practical value of incorporating physical intuition into initial state preparation for electron-phonon coupled systems.
We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation for the low-energy subspace of phonons which allows an efficient simulation of the evolution operator of the electron-phonon systems. As a consequence of the Nyquist-Shannon sampling theorem, the phonons are represented with exponential accuracy on a discretized Hilbert space with a size that increases linearly with the cutoff of the maximum phonon number. The additional number of qubits required by the presence of phonons scales linearly with the size of the system. The additional circuit depth is constant for systems with finite-range electron-phonon and phonon-phonon interactions and linear for long-range electron-phonon interactions. Our algorithm for a Holstein polaron problem was implemented on an Atos quantum learning machine quantum simulator employing the quantum phase estimation method. The energy and the phonon number distribution of the polaron state agree with exact diagonalization results for weak, intermediate, and strong electron-phonon coupling regimes.
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [Jäger et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection methods, such as Energy Sorting (ES). By combining these tools, we demonstrate a computationally efficient protocol that enables the construction of an approximate ground state from a unitary coupled cluster ansatz via a single sweep over the operator pool. Utilizing efficient classical pre-processing to select the majority of relevant operators, this approach reduces the computational complexity associated with traditional variational quantum eigensolver (VQE) optimization methods. We further show that second-order Epstein-Nesbet (EN2) perturbation theory emerges as the first-order Taylor expansion of our protocol in terms of a correlation measure, clarifying why our approach provides a more robust initial guess for the ground state in strongly correlated regimes. We also find that second-order Møller-Plesset perturbation (MP2) theory, which is widely used for unitary coupled cluster (UCC) initialization, performs worse than both EN2 and our protocol. Furthermore, we show that our method can be seamlessly integrated with one-variational-parameter couple exchange operators, thereby further reducing the number of required CNOT operations. Overall, we empirically observe a quadratic convergence speedup beyond state-of-the-art methods, advancing the preparation of high-fidelity electronic ground states - one of the cornerstones of meaningful electronic structure calculations in the noisy intermediate-scale quantum computing (NISQ) era, and a prerequisite for fault-tolerant quantum computing (FTQC) algorithms such as quantum phase estimation.
Quantum phase estimation (QPE), the quantum algorithm for estimating eigenvalues of a given Hermitian matrix and preparing its eigenvectors, is considered the most promising approach to finding the ground states and their energies of electronic systems using a quantum computer. It requires, however, to be warm, starting from an initial state with a sufficiently high overlap with the ground state. For strongly correlated states, where QPE is expected to have an advantage over classical methods, preparation of such initial states requires deep quantum circuits and/or expensive hybrid quantum-classical optimization. It is well-known that the orbital-optimized paired coupled cluster doubles (oo-pCCD) method can describe the static correlation features of many strongly correlated singlet states. We show that pCCD and its unitary counterpart, UpCCD, become equivalent in the limit of small amplitudes or if the number of large amplitudes is below 5. We demonstrate that substituting leading oo-pCCD amplitudes into the UpCCD ansatz allows one to prepare high-fidelity singlet states for models of multiple-bond dissociation in ethene, ethyne, and dinitrogen, as well as for 1D Hubbard models at half-filling, with very shallow circuits. We envisage our method to be of general use for the approximate preparation of singlet states for QPE and related algorithms.
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wave function and the target eigenvector. In a basis of Slater determinants, the representation of energy eigenstates of systems with N strongly correlated electrons requires a number of determinants that scales exponentially with N . On classical processors, this restricts simulations to systems where N is small. Here, we show that quantum computers can efficiently simulate strongly correlated molecular systems by directly encoding the dominant entanglement structure in the form of spin-coupled initial states. This avoids resorting to expensive classical or quantum state preparation heuristics and instead exploits symmetries in the wave function. We provide quantum circuits for deterministic preparation of a family of spin eigenfunctions with ( N N / 2 ) Slater determinants with depth O ( N ) and O ( N 2 ) local gates. Their use as highly entangled initial states in quantum algorithms reduces the total runtime of quantum phase estimation and related fault-tolerant methods by orders of magnitude. Furthermore, we assess the application of spin-coupled wave functions as initial states for a range of heuristic quantum algorithms, namely, the variational quantum eigensolver, adiabatic state preparation, and different versions of quantum subspace diagonalization (QSD) including QSD based on real-time-evolved states. We also propose a QSD algorithm that exploits states obtained through adaptive quantum eigensolvers. For all algorithms, we demonstrate that using spin-coupled initial states drastically reduces the quantum resources required to simulate strongly correlated ground and excited states. Our work provides a crucial component for enabling scalable quantum simulation of classically challenging electronic systems.
Computing the ground state properties of quantum systems is an important potential application of quantum computing. The success probability of quantum phase estimation approaches to ground state problems is proportional to the overlap of the input state with the ground state. Local ansatz state approaches suffer from the orthogonality catastrophe, whereas adiabatic state preparation (ASP) can prepare good approximations with a cost growing with the inverse square of the minimum spectral gap along the adiabatic path. When the initial and target Hamiltonians lie in quantum phases separated by a first order phase transition, the minimum spectral gap along the adiabatic path becomes exponentially small as a function of system size. We pursue a solution to this problem based on choosing an initial Hamiltonian for adiabatic state preparation whose ground state lies in the same quantum phase as the target ground state. We develop a protocol for universal adiabatic warm starts with universal parent Hamiltonians (UPHAWS) that can initialize ASP in any state whose preparation circuit is known. We use the Feynman--Kitaev clock Hamiltonian as a universal parent Hamiltonian, for preparation circuits with and without mid circuit measurement. We benchmark the framework on a Z2-symmetric matrix product state (MPS) family interpolating to a target GHZ Hamiltonian, and on the linear H6 chain under symmetric bond stretching. For the H6 system a bond-dimension-4 matrix product state warm-start increases the minimum gap on the adiabatic path by a factor of two relative to the Hartree-Fock initialization. To perform these classical benchmark simulations we develop a momentum-space truncation of the adiabatic Hamiltonian that may be of independent interest.
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like Hartree-Fock. Even if a nontrivial state is prepared, strong correlations render ground-state overlap inadequate for quality assessment. In this work, we address the initial state preparation problem with an end-to-end algorithm that and the quality of initial states, accomplishing the latter with a new metric—the energy distribution. To be able to prepare more complicated initial states, we introduce an implementation technique for states in the form of a sum of Slater determinants that exhibits significantly better scaling than all prior approaches. We also propose low-precision quantum phase estimation (QPE) for further state quality refinement. The complete algorithm is capable of generating high-quality states for energy estimation, and is shown in select cases to lower the overall estimation cost by several orders of magnitude when compared with the best single product state ansatz. More broadly, the energy distribution picture suggests that the goal of QPE should be reinterpreted as generating improvements compared to the energy of the initial state and other classical estimates: such an improvement can still be achieved even if QPE does not project directly onto the ground state. Finally, we show how the energy distribution can help in identifying potential quantum advantage. Published by the American Physical Society 2024