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arXiv:2609.40349

Efficient Calculation of Equilibrium Correlation Functions

Yizhi Shen, Roel Van Beeumen, Wibe A. de Jong, Efekan Kökcü

quant-phcond-mat.stat-mechphysics.comp-phSubmitted Sep 30, 2026• Announced Oct 1, 2026• 0 citations
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Abstract

A majority of measurable dynamic quantities of a physical system is described as an equilibrium correlation function of the form $G_{AB}(t-t') = \left<A(t)B(t')\right>$, where $t'$ represents the impact time and $t$ represents the response time. Conventional quantum algorithms to compute such quantities via Hamiltonian simulation such as the Hadamard test, variational methods, or linear-response-based algorithms share one feature in common: each time point $t-t'$ is calculated by a different quantum circuit, leading to at least $O(N_t)$ total shots, and at least $O(N_t^2)$ total quantum gates. Here, we provide a different approach: utilizing $O(\log N_t)$ ancilla qubits to store time as a quantum variable, and effectively parallelize the computation of an equilibrium correlation function by requiring only a single quantum circuit for all time points. We show that this circuit needs to be run only $O(\log N_t)$ times, which in total requires $O(N_t \log N_t)$ quantum resources in the large system size limits. We prove that this scaling is optimal, and demonstrate our algorithm calculating the Green's function of a one-dimensional spinless Hubbard model.

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A majority of measurable dynamic quantities of a physical system is described as an equilibrium correlation function of the form GAB(t−t′)=<A(t)B(t′)>G_{AB}(t-t') = \left<A(t)B(t')\right>GAB​(t−t′)=⟨A(t)B(t′)⟩, where t′t't′ represents the impact time and ttt represents the response time. Conventional quantum algorithms to compute such quantities via Hamiltonian simulation such as the Hadamard test, variational methods, or linear-response-based algorithms share one feature in common: each time point t−t′t-t't−t′ is calculated by a different quantum circuit, leading to at least O(Nt)O(N_t)O(Nt​) total shots, and at least O(Nt2)O(N_t^2)O(Nt2​) total quantum gates. Here, we provide a different approach: utilizing O(log⁡Nt)O(\log N_t)O(logNt​) ancilla qubits to store time as a quantum variable, and effectively parallelize the computation of an equilibrium correlation function by requiring only a single quantum circuit for all time points. We show that this circuit needs to be run only O(log⁡Nt)O(\log N_t)O(logNt​) times, which in total requires O(Ntlog⁡Nt)O(N_t \log N_t)O(Nt​logNt​) quantum resources in the large system size limits. We prove that this scaling is optimal, and demonstrate our algorithm calculating the Green's function of a one-dimensional spinless Hubbard model.
Computation of the Green's function is crucial to study the properties of quantum many-body systems such as strongly correlated systems. Although the high-precision calculation of the Green's function is a notoriously challenging task on classical computers, the development of quantum computers may enable us to compute the Green's function with high accuracy even for classically-intractable large-scale systems. Here, we propose an efficient method to compute the real-time Green's function based on the local variational quantum compilation (LVQC) algorithm, which simulates the time evolution of a large-scale quantum system using a low-depth quantum circuit constructed through optimization on a smaller-size subsystem. Our method requires shallow quantum circuits to calculate the Green's function and can be utilized on both near-term noisy intermediate-scale and long-term fault-tolerant quantum computers depending on the computational resources we have. We perform a numerical simulation of the Green's function for the one- and two-dimensional Fermi-Hubbard model up to $4\ifmmode\times\else\texttimes\fi{}4$ sites lattice (32 qubits) and demonstrate the validity of our protocol compared to a standard method based on the Trotter decomposition. We finally present a detailed estimation of the gate count for the large-scale Fermi-Hubbard model, which also illustrates the advantage of our method over the Trotter decomposition.
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.
Quantitative descriptions of strongly correlated materials pose a considerable challenge in condensed matter physics and chemistry. A promising approach to address this problem is quantum embedding methods. In particular, the dynamical mean-field theory (DMFT) maps the original system to an effective quantum impurity model comprising correlated orbitals embedded in an electron bath. The biggest bottleneck in DMFT calculations is numerically solving the quantum impurity model, i.e., computing the Green's function. Past studies have proposed theoretical methods to compute the Green's function of a quantum impurity model in polynomial time using a quantum computer. So far, however, efficient methods for computing the imaginary-time Green's functions have not been established despite the advantages of the imaginary-time formulation. We propose a quantum-classical hybrid algorithm for computing imaginary-time Green's functions on quantum devices with limited hardware resources by applying the variational quantum simulation. Using a quantum circuit simulator, we verified this algorithm by computing Green's functions for a dimer model as well as a four-site impurity model obtained by DMFT calculations of the single-band Hubbard model, although our method can be applied to general imaginary-time correlation functions.
The accurate and efficient simulation of many body systems has been a long-standing challenge for quantum chemists and physicists. At the heart of this challenge lies the correlation between quantum particles, which is crucial in understanding various physical phenomena, but is numerically hard to calculate. Over the decades, there has been remarkable progress in simplifying this problem aided by mathematical and chemical approximations and the availability of powerful computers. However, an exact solution to the problem still remains intractable as it requires exponential re- sources with respect to the system size. Recent advances in the field of quantum computing have shown promise in Feynman’s idea of simulating quantum mechanics on quantum computers. It has been proposed that an ideal fault-tolerant quantum computer can reduce the scaling of these sim- ulations from exponential to polynomial. However, initial quantum algorithms have shown that there is a large gap between the capabilities of current hardware and the resources required for simulating quantum systems of interest. The work of this thesis focuses on reducing this gap by introducing two novel algorithms for quantum xiv chemistry simulations, which are suitable for near-term hardware. First, we intro- duce a hybrid algorithm to decrease the total number of operations required for the quantum simulations. We use a classical computer to generate an effective Hamilto- nian containing O(n2) terms compared to the O(n4) terms of the full Hamiltonian, where n is the number of orbitals. This sparse Hamiltonian can then be used with a high-level method to recover the ground state energies. We demonstrate that this sparsification of the Hamiltonian reduces the number of quantum operations required for the simulation by an order of magnitude, thus making it accessible for the near- term Hardware. Our second algorithm aims to make the calculation of dynamic correlation functions (Green’s functions) more feasible on these quantum machines. This algorithm is designed with the motive of avoiding the use of time-evolution and reduced use of two-qubit gates. We demonstrate that we can reproduce the Green’s function within reasonable error limits using this approach. We have also discussed the use of re-sampling techniques for proper error-propagation of the stochastic data obtained from the quantum machines. The general structure of this thesis is as follows. We begin by motivating this work in Chapter 1. Chapters 2 and 3 provide a general introduction of quantum computing and Green’s function based methods, respectively. In chapter 4, the development of effective Hamiltonian is discussed in detail. Chapter 5 demonstrates the use of these effective Hamiltonians on the quantum machine for time evolution. In chapter 6, we have discussed the algorithm to calculate Green’s functions on a quantum machine. This is followed by conclusions and future directions in Chapters 7 and 8, respectively.
We propose a method for computing n-time correlation functions of arbitrary spinorial, fermionic, and bosonic operators, consisting of an efficient quantum algorithm that encodes these correlations in an initially added ancillary qubit for probe and control tasks. For spinorial and fermionic systems, the reconstruction of arbitrary n-time correlation functions requires the measurement of two ancilla observables, while for bosonic variables time derivatives of the same observables are needed. Finally, we provide examples applicable to different quantum platforms in the frame of the linear response theory.
The speed of a fault-tolerant quantum computer depends in large part on the reaction time of its classical electronics, that is, the total time required by decoders and controllers to determine the outcome of a logical measurement and execute subsequent conditional logical operations. Despite its importance, the reaction time and its impact on the design of a logical microarchitecture of a quantum computer are not well understood. In this work, we perform a detailed system-level analysis of the classical and quantum resource requirements of a surface code based architecture. To this end, we construct a model of the reaction time in which the decoder latency is based on parallel space- and time-window decoding methods. In addition, we draw communication latencies from our envisioned quantum execution environment, which comprises a high-speed network of quantum processing units, controllers, decoders, and high-performance computing nodes. We use this model to estimate the increase in the logical error rate of magic state injections as a function of the reaction time. We then show how the microarchitecture can be optimized with respect to the reaction time, and present full-system quantum resource estimates based on realistic hardware noise parameters for executing utility-scale quantum circuits of the Fermi-Hubbard model (2562 logical qubits and 444×\times×10610^6106 TTT gates) and NMR spectral prediction (241 logical qubits and 5.115.115.11×\times×101110^{11}1011 TTT gates). We numerically determine the impact of improving reaction time on the code distance required for the core processor and on the size of the resource state factory. Moreover, we analyze how decoder speeds constrain the size of practically executable circuits, and show that state-of-the-art decoders will require a performance improvement of at least an order of magnitude to execute utility-scale quantum algorithms within days.