Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green's functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green's functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

Nature CommunicationsMay 8, 202419 citations

Efficient Quantum Algorithm for Computing n -time Correlation Functions

Julen Simon Pedernales, Roberto Di Candia, I. L. Egusquiza +2 more

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.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.

arXiv:1401.2430Physical Review LettersJul 10, 201472 citations

Inverse Quantum Simulation for Quantum Material Design

Christian Kokail, Pavel E. Dolgirev, Rick van Bijnen +3 more

Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented on a programmable quantum platform, and its phase diagram and properties are explored. Here we present a quantum algorithmic framework for inverse quantum simulation, enabling quantum material design with desired properties. Target material characteristics are encoded as a cost function, which is minimized on quantum hardware to prepare a many-body state with the desired properties in quantum memory. Hamiltonian learning is then used to reconstruct a low-energy Hamiltonian for which this state is an approximate ground state, yielding a physically interpretable model that can guide experimental synthesis. As illustrative applications, we outline how the method can be used to search for high-temperature superconductors within the fermionic Hubbard model, enhancing $d$ -wave correlations over a broad range of dopings and temperatures, design quantum phases by stabilizing a topological order through continuous Hamiltonian modifications, and optimize dynamical properties relevant for photochemistry and frequency- and momentum-resolved condensed-matter data. These results extend the scope of quantum simulators from exploring quantum many-body systems to designing and discovering new quantum materials.Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented on a programmable quantum platform, and its phase diagram and properties are explored. Here we present a quantum algorithmic framework for inverse quantum simulation, enabling quantum material design with desired properties. Target material characteristics are encoded as a cost function, which is minimized on quantum hardware to prepare a many-body state with the desired properties in quantum memory. Hamiltonian learning is then used to reconstruct a low-energy Hamiltonian for which this state is an approximate ground state, yielding a physically interpretable model that can guide experimental synthesis. As illustrative applications, we outline how the method can be used to search for high-temperature superconductors within the fermionic Hubbard model, enhancing $d$-wave correlations over a broad range of dopings and temperatures, design quantum phases by stabilizing a topological order through continuous Hamiltonian modifications, and optimize dynamical properties relevant for photochemistry and frequency- and momentum-resolved condensed-matter data. These results extend the scope of quantum simulators from exploring quantum many-body systems to designing and discovering new quantum materials.

quant-pharXiv:2601.12239Jan 20, 20260 citations

Quantum-classical framework for many-fermion response and structure

Weijie Du, Yangguang Yang, Zixin Liu +2 more

Response functions are key observables for probing the structure and dynamics of many-body systems. We introduce and demonstrate a quantum-classical framework for computing response functions of general many-fermion systems that also provides the full bound-state spectrum. The framework employs the Lorentz integral transform and a new Hamiltonian input scheme that enables practical and scalable circuit constructions for general many-fermion Hamiltonians. Within this framework, we develop a hybrid strategy to evaluate the Lorentz integral and propose three protocols to extract response functions and bound-state structural information. As a demonstration, we apply the method to ${}^{19}\mathrm{O}$ with realistic internucleon interactions, computing both the bound-state spectrum and the response function. We envision that our approach will open new avenues for exploring the structure and dynamics of a broad class of many-body systems across diverse fields.Response functions are key observables for probing the structure and dynamics of many-body systems. We introduce and demonstrate a quantum-classical framework for computing response functions of general many-fermion systems that also provides the full bound-state spectrum. The framework employs the Lorentz integral transform and a new Hamiltonian input scheme that enables practical and scalable circuit constructions for general many-fermion Hamiltonians. Within this framework, we develop a hybrid strategy to evaluate the Lorentz integral and propose three protocols to extract response functions and bound-state structural information. As a demonstration, we apply the method to ${}^{19}\mathrm{O}$ with realistic internucleon interactions, computing both the bound-state spectrum and the response function. We envision that our approach will open new avenues for exploring the structure and dynamics of a broad class of many-body systems across diverse fields.

quant-pharXiv:2602.08357Feb 10, 20260 citations

Nonlinear Spectroscopy via Generalized Quantum Phase Estimation

Ignacio Loaiza, Danial Motlagh, Kasra Hejazi +3 more

Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which spectroscopy experiments can be modelled. However, the calculation of response properties for quantum systems is often prohibitively expensive, especially for nonlinear spectroscopy, as it requires access to either the time evolution of the system or to excited states. In this work, we introduce a generalized quantum phase estimation framework designed for multi-variate phase estimation. This allows the treatment of general correlation functions enabling the recovery of response properties of arbitrary orders. The generalized quantum phase estimation circuit has an intuitive construction that is linked with a physical process of interest, and can directly sample frequencies from the distribution that would be obtained experimentally. In addition, we provide a single-ancilla modification of the new framework for early fault-tolerant quantum computers. Overall, our framework enables the efficient simulation of spectroscopy experiments beyond the linear regime, such as Raman spectroscopy, having that the circuit cost grows linearly with respect to the order of the target nonlinear response. This opens up an exciting new field of applications for quantum computers with potential technological impact.Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which spectroscopy experiments can be modelled. However, the calculation of response properties for quantum systems is often prohibitively expensive, especially for nonlinear spectroscopy, as it requires access to either the time evolution of the system or to excited states. In this work, we introduce a generalized quantum phase estimation framework designed for multi-variate phase estimation. This allows the treatment of general correlation functions enabling the recovery of response properties of arbitrary orders. The generalized quantum phase estimation circuit has an intuitive construction that is linked with a physical process of interest, and can directly sample frequencies from the distribution that would be obtained experimentally. In addition, we provide a single-ancilla modification of the new framework for early fault-tolerant quantum computers. Overall, our framework enables the efficient simulation of spectroscopy experiments beyond the linear regime, such as Raman spectroscopy, having that the circuit cost grows linearly with respect to the order of the target nonlinear response. This opens up an exciting new field of applications for quantum computers with potential technological impact.

arXiv:2405.13885QuantumAug 7, 20256 citations

Quantum Simulation of Non-Hermitian Linear Response via Schrödingerization

Jeongbin Jo

Linear response theory and Green's functions provide a universal framework for understanding dynamical correlations in strongly correlated open quantum systems. While the theoretical foundation for non-Hermitian linear response has been recently established to describe dissipation and fluctuation-dissipation relations (FDR), generalizing these predictions onto practical quantum computers remains a formidable algorithmic challenge due to the intrinsically non-unitary nature of the dynamics. In this work, we present a systematic algorithmic framework that seamlessly transforms non-unitary multi-time correlation functions into a unitary form viable for digital quantum hardware. By mapping the vectorization of the Lindblad master equation into an expanded continuous-variable Liouville space, we employ the Schrödingerization technique to deterministically evaluate the non-Hermitian response. Furthermore, through hardware-aware simulations utilizing a 133-qubit device noise model, we demonstrate that our unitary framework robustly preserves the fundamental spectral information -- specifically the phase and oscillatory frequency -- against realistic depolarizing channels. By bypassing explicit non-unitary mid-circuit measurements, this approach intrinsically supports the integration of standard quantum error mitigation protocols, providing a scalable algorithmic blueprint for probing open-system universality on near-term hardware.Linear response theory and Green's functions provide a universal framework for understanding dynamical correlations in strongly correlated open quantum systems. While the theoretical foundation for non-Hermitian linear response has been recently established to describe dissipation and fluctuation-dissipation relations (FDR), generalizing these predictions onto practical quantum computers remains a formidable algorithmic challenge due to the intrinsically non-unitary nature of the dynamics. In this work, we present a systematic algorithmic framework that seamlessly transforms non-unitary multi-time correlation functions into a unitary form viable for digital quantum hardware. By mapping the vectorization of the Lindblad master equation into an expanded continuous-variable Liouville space, we employ the Schrödingerization technique to deterministically evaluate the non-Hermitian response. Furthermore, through hardware-aware simulations utilizing a 133-qubit device noise model, we demonstrate that our unitary framework robustly preserves the fundamental spectral information -- specifically the phase and oscillatory frequency -- against realistic depolarizing channels. By bypassing explicit non-unitary mid-circuit measurements, this approach intrinsically supports the integration of standard quantum error mitigation protocols, providing a scalable algorithmic blueprint for probing open-system universality on near-term hardware.

quant-pharXiv:2603.17342Mar 19, 20260 citations

d

-wave correlations over a broad range of dopings and temperatures, design quantum phases by stabilizing a topological order through continuous Hamiltonian modifications, and optimize dynamical properties relevant for photochemistry and frequency- and momentum-resolved condensed-matter data. These results extend the scope of quantum simulators from exploring quantum many-body systems to designing and discovering new quantum materials.

{}^{19}\mathrm{O}

with realistic internucleon interactions, computing both the bound-state spectrum and the response function. We envision that our approach will open new avenues for exploring the structure and dynamics of a broad class of many-body systems across diverse fields.