We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the local ($r=r'$) and inter-site ($r\neq r'$) Green's functions $G_{rr'}(ω)$ by measuring observables generated recursively. We demonstrate the approach on a superconducting quantum processor for the open-boundary four-site Hubbard model. We then use the computed Green's functions as input to the Galitskii-Migdal formula to produce better ground state energy estimation than the expectation value of the Hamiltonian for the approximate circuit. Empirical results indicate exponential convergence in the number of iterations, yielding a computational complexity polynomial in the Green's-function accuracy, as measured with the Wasserstein distance. Our results also indicate significant robustness to noise and to inaccuracies of the ground state preparation, providing evidence that Liouvillian recursion is well adapted to the constraints of near-term quantum computing.
We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the local (r=r′) and inter-site (r=r′) Green's functions Grr′(ω) by measuring observables generated recursively. We demonstrate the approach on a superconducting quantum processor for the open-boundary four-site Hubbard model. We then use the computed Green's functions as input to the Galitskii-Migdal formula to produce better ground state energy estimation than the expectation value of the Hamiltonian for the approximate circuit. Empirical results indicate exponential convergence in the number of iterations, yielding a computational complexity polynomial in the Green's-function accuracy, as measured with the Wasserstein distance. Our results also indicate significant robustness to noise and to inaccuracies of the ground state preparation, providing evidence that Liouvillian recursion is well adapted to the constraints of near-term quantum computing.
In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical Mean Field Theory, and demonstrate the calculation of Green's functions on Quantinuum's H1-1 trapped-ion quantum computer. Our approach involves a cumulant expansion of the Lanczos method, using Hamiltonian moments as measurable expectation values. This bypasses the need for a large overhead in the number of measurements due to repeated applications of the variational quantum eigensolver (VQE), and instead measures the expectation value of the moments with one set of measurement circuits. From the measured moments, the tridiagonalised Hamiltonian matrix can be computed, which in turn yields the Green's function via continued fractions. While we use a variational algorithm to prepare the ground state in this work, we note that the modularity of our implementation allows for other (non-variational) approaches to be used for the ground state.
We propose quantum algorithms for projective ground-state preparation and calculations of the many-body Green's functions directly in frequency domain. The algorithms are based on the linear combination of unitary (LCU) operations and essentially only use quantum resources. To prepare the ground state, we construct the operator exp(−τH^2) using Hubbard-Stratonovich transformation by LCU and apply it on an easy-to-prepare initial state. Our projective state preparation procedure saturates the near-optimal scaling, O(γΔ1logγη1), of other currently known algorithms, in terms of the spectral-gap lower bound Δ, the additive error η in the state vector, and the overlap lower bound γ between the initial state and the exact ground state. It is straightforward to combine our algorithm with spectral-gap amplification technique to achieve quadratically improved scaling O(1/Δ) for ground-state preparation of frustration-free Hamiltonians, which we demonstrate with numerical results of the q-deformed XXZ chain. To compute the Green's functions, including the single-particle and other response functions, we act on the prepared ground state with the retarded resolvent operator R(ω+iΓ;H^) in the LCU form derived from the Fourier-Laplace integral transform (FIT). Our resolvent algorithm has O(Γ21logΓε1) complexity scaling for the frequency resolution Γ of the response functions and the targeted error ε, while classical algorithms for FIT usually have polynomial scaling over the error ε. To illustrate the complexity scaling of our algorithms, we provide numerical results for their application to the paradigmatic Fermi-Hubbard model on a one-dimensional lattice with different numbers of sites.
In this paper, we present a framework for the recursion method applied within the Liouvillian formalism, enabling the computation of response functions for a wide range of quantum operators. Indeed, unlike most previous literature on the Liouvillian recursion method, this framework readily computes electronic Green's function. We demonstrate the method by showcasing its application to a temperature dependence study of a 2×2 Hubbard model. Our results show that the recursion method accurately computes response functions and provides valuable insights into quantum many-body systems. While the method has already been successfully applied to study of condensed matter, further efforts are required to develop efficient algorithms for larger and more realistic systems. Tensor network methods and other variational techniques hold promise for tackling these challenges. Overall, the recursion method offers a flexible approach for investigating strongly correlated system.
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems exist, although it is often challenging to establish rigorous bounds on their performances. Here we detail three algorithms that produce approximate ground states for many-body and electronic structure problems, generalizing some previously known results for 2-local Hamiltonians. Each method comes with asymptotic bounds on the energies produced. The first one produces a separable state which improves on random product states. We test it on a spinless Hubbard model, validating numerically the theoretical result. The other two algorithms produce entangled states via shallow or deep circuits, improving on the energies of given initial states. We demonstrate their performance via numerical experiments on a 2-dimensional Hubbard model, starting from a checkerboard product state, as well as on some chemistry Hamiltonians, using the Hartree-Fock state as reference. In both cases, we show that the approximate energies produced are close to the exact ones. These algorithms provide a way to systematically improve the estimation of ground state energies and can be used stand-alone or in conjunction with existing quantum algorithms for ground states.
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be estimated. These include Green's functions used to compute electron transport in materials and the one-particle reduced density matrices used to compute electric dipoles of molecules. In this paper, we propose a quantum-classical hybrid algorithm to efficiently estimate such ground state properties with high accuracy using low-depth quantum circuits. We provide an analysis of various costs (circuit repetitions, maximal evolution time, and expected total runtime) as a function of target accuracy, spectral gap, and initial ground state overlap. This algorithm suggests a concrete approach to using early fault tolerant quantum computers for carrying out industry-relevant molecular and materials calculations.
We present and benchmark quantum computing approaches for calculating real-time single-particle Green's functions and nonlinear susceptibilities of Hamiltonian systems. The approaches leverage adaptive variational quantum algorithms for state preparation and propagation. Using automatically generated compact circuits, the dynamical evolution is performed over sufficiently long times to achieve adequate frequency resolution of the response functions. We showcase accurate Green's function calculations using a statevector simulator on classical hardware for Fermi-Hubbard chains of 4 and 6 sites, with maximal ansatz circuit depths of 65 and 424 layers, respectively, and for the molecule LiH with a maximal ansatz circuit depth of 81 layers. Additionally, we consider an antiferromagnetic quantum spin-1 model that incorporates the Dzyaloshinskii-Moriya interaction to illustrate calculations of the third-order nonlinear susceptibilities, which can be measured in two-dimensional coherent spectroscopy experiments. These results demonstrate that real-time approaches using adaptive parametrized circuits to evaluate linear and nonlinear response functions can be feasible with near-term quantum processors.