Many-body Green's functions encode all the properties and excitations of interacting electrons. While these are challenging to be evaluated accurately on a classical computer, recent efforts have been directed toward finding quantum algorithms that may provide a quantum advantage for this task, exploiting architectures that will become available in the near future. In this work we introduce a novel near-term quantum algorithm for computing one-particle Green's functions via their Lehmann representation. The method is based on a generalization of the quantum equation of motion algorithm that gives access to the charged excitations of the system. We demonstrate the validity of the present proposal by computing the Green's function of a two-site Fermi-Hubbard model on a IBM quantum processor.
Many-body Green's functions encode all the properties and excitations of interacting electrons. While these are challenging to be evaluated accurately on a classical computer, recent efforts have been directed toward finding quantum algorithms that may provide a quantum advantage for this task, exploiting architectures that will become available in the near future. In this work we introduce a novel near-term quantum algorithm for computing one-particle Green's functions via their Lehmann representation. The method is based on a generalization of the quantum equation of motion algorithm that gives access to the charged excitations of the system. We demonstrate the validity of the present proposal by computing the Green's function of a two-site Fermi-Hubbard model on a IBM quantum processor.
Green’s function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties such as the density of states and the spectral function. The calculation of the exact one-particle Green’s function remains a significant challenge for classical computers and was attempted only on very small systems. Here, we present a hybrid quantum-classical algorithm to calculate the imaginary-time one-particle Green’s function. The proposed algorithm combines the variational quantum eigensolver and the quantum subspace expansion methods to calculate Green’s function in Lehmann’s representation. We demonstrate the validity of this algorithm by simulating H 2 and H 4 on quantum simulators and on IBM’s quantum devices.
In the framework of the hybrid quantum-classical variational cluster approach to strongly correlated electron systems one of the goals of a quantum subroutine is to find single-particle correlation functions of lattice fermions in polynomial time. Previous works suggested to use variants of the Hadamard test for this purpose, which requires an implementation of controlled single-particle fermionic operators. However, for a number of locality-preserving mappings to encode fermions into qubits, a direct construction of such operators is not possible. In this work, we propose a quantum algorithm that uses an analog of the Kubo formula adapted to a quantum circuit simulating the Hubbard model. It allows to access the Green's function of a cluster directly using only bilinears of fermionic operators and circumvents the usage of the Hadamard test. We test our algorithm in practice by using open-access simulators of noisy IBM superconducting chips.
Abstract Green-function techniques are among the most versatile tools for investigating quantum many-body systems at finite temperature. Yet, standard textbook treatments often fragment the formalism—separating bosons and fermions, systems with massless and massive particles, or restricting proofs to special Hamiltonians—thereby obscuring the structural unity of the theory. This work develops a general, Hamiltonian-independent framework for both real- and imaginary-time Green-functions, valid for any combination of bosonic and fermionic degrees of freedom, including mixed systems such as interacting electron–phonon models. The key conceptual advance is the nature index η , which complements the conventional statistical sign ζ . While ζ encodes particle statistics, η distinguishes canonical quantization of systems with massless particles ( η = 0) from second quantization of systems with massive particles ( η = 1). This classification removes ambiguities in chemical-potential terms and unifies the treatment of photons, phonons, electrons, and their mixtures under a single notation. From this basis, we formulate generalized ensemble constructions, generalized Lehmann-representations, and a fluctuation-dissipation theorem valid for arbitrary Hamiltonians. Several results—such as the monotonicity of particle number in the chemical potential, an explicit formula for the quadratic contribution to the internal energy from the retarded Green-function, and the Hartree-contribution to the self-energy in electron–phonon systems—are either absent from, or only sparsely mentioned in, existing literature. We further introduce Green’s Chart, a visual and algebraic map that systematically connects all Green-function types through analytic continuation, Fourier-transforms, and Wick-rotations, enabling all to be generated from the Matsubara Green-function. Applications to both non-interacting and interacting models demonstrate the framework’s ability to compute densities of states, thermodynamic potentials, and spectral functions with a consistent formalism. The results provide a complete and reproducible toolkit for equilibrium many-body theory, consolidating scattered results into a unified structure suitable for both pedagogical and computational purposes.
We introduce a hybrid quantum-classical algorithm to compute the Green function for strongly correlated electrons on noisy intermediate-scale quantum (NISQ) devices. The technique consists in the construction of a nonorthogonal excitation basis composed of a set of single-particle excitations generated by occupation-number operators. The excited sectors of the Hamiltonian in this basis can then be measured on the quantum device and a classical postprocessing procedure yields the Green function in the Lehmann representation. The technique allows for noise filtering, a useful feature for NISQ devices. To validate the approach, we carry out a set of proof-of-principle calculations on the single-band Hubbard model on IBM quantum hardware. For a two-site system we find good agreement between the results of quantum simulations and the exact result for the local spectral function. This proof of principle also shows that the noise filtering provides a reliable way to get rid of satellite peaks present in the spectral weight obtained from a NISQ device. A simulation of a four-site system carried out on classical hardware suggests that the approach can achieve similar accuracy for larger systems.
We present an algorithm to compute Green's functions on quantum computers for interacting electron systems, which is a challenging task on conventional computers. It uses a continued fraction representation based on the Lanczos method, where the wave functions are expanded as linear combination of basis states within a quantum subspace. While on conventional computers the cost of the computation grows exponentially with system size, limiting the method to small systems, by representing the basis states on a quantum computer one may overcome this exponential scaling barrier. We propose a two-level multigrid Trotter time evolution for an efficient preparation of the basis states in a quantum circuit, which takes advantage of the robustness of the subspace expansion against Trotter errors. Using a quantum emulator we demonstrate the algorithm for the Hubbard model on a Bethe lattice with infinite coordination, which we map to a 16 qubit Anderson impurity model within the dynamical mean field theory. Our algorithm computes the Green's function accurately for both the metallic and Mott insulating regimes, with a circuit depth several orders of magnitude below what has been proposed using time evolution. The two-level multigrid time evolution reduces the number of Trotter steps required to compute the Green's function to about four to six. We therefore expect that the method can be used on near term quantum computers for moderate system sizes, while allowing for scalability to larger circuit depths and qubit numbers on future fault tolerant quantum computers.
This chapter presents field-theoretic methods and discusses three well-known "pictures" or representations used in discussing quantum mechanical problems. It explores how to build up the true one-electron and one-phonon Green's functions as a perturbation series involving the corresponding functions for the non-interacting system. In elementary discussions of quantum mechanics one usually works in the "Schrodinger picture" in which the dynamical variables are taken to be time independent so that the wave function contains the time dependence of the problem. The one-electron Green's function gives information about the spin and charge densities and the momentum distribution of the electrons as well as information about the excitation spectrum of the system. When the system consists only of fermions interacting via an instantaneous two-body potential, the one-particle Green's function also suffices to determine the ground-state energy of the system. The electrical conductivity, magnetic susceptibility, and many other non-equilibrium properties can be obtained from the two-particle Green's function.