Discovering pragmatic and efficient approaches to construct epsilon-approximations of quantum operators such as real (imaginary) time-evolution propagators in terms of the basic quantum operations (gates) is challenging. Prior epsilon-approximations are invaluable, in that they enable the compilation of classical and quantum algorithm modeling of, e.g., dynamical and thermodynamic quantum properties. In parallel, symmetries are powerful tools concisely describing the fundamental laws of nature; the symmetric underpinnings of physical laws have consistently provided profound insights and substantially increased predictive power. In this work, we consider the interplay between the epsilon-approximate processes and the exact symmetries in a semicoherent context-where measurements occur at each logical clock cycle. We draw inspiration from Pascual Jordan's groundbreaking formulation of nonassociative, but commutative, symmetric algebraic form. Our symmetrized formalism is then applied in various domains such as quantum random walks, real-time evolutions, variational algorithm ansatzes, and efficient entanglement verification. Our work paves the way for a deeper understanding and greater appreciation of how symmetries can be used to control quantum dynamics in settings where coherence is a limited resource.

Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model and thus gives an approximate solution of the Hubbard model from the solution of simpler quantum impurity model. Quantum and hybrid quantum-classical algorithms have been proposed to efficiently solve impurity models by preparing and evolving the ground state under the impurity Hamiltonian on a quantum computer that is assumed to have the scalability and accuracy far beyond the current state-of-the-art quantum hardware. As a proof of principle demonstration targeting the Anderson impurity model we close the DMFT loop with current noisy hardware. With a highly optimized fast-forwarding quantum circuit and a noise resilient spectral analysis we observe a Mott phase transition. Based on a Cartan decomposition, our algorithm gives a fixed depth, fast-forwarding, quantum circuit that can evolve the initial state over arbitrarily long times without time-discretization errors typical of other product decomposition formulas such as Trotter decomposition. By exploiting the structure of the fast-forwarding circuits we reduce the gate count (to 77 CNOTs after optimization), simulate the dynamics, and extract frequencies from the Anderson impurity model on noisy quantum hardware. We then demonstrate the Mott transition by mapping the full metal-insulator phase-diagram. Near the Mott phase transition, our method maintains accuracy where Trotter error would otherwise dominate due to the long-time evolution required to resolve quasiparticle resonance frequency extremely close to zero. This work presents the first computation of the Mott phase transition using noisy digital quantum hardware, made viable by a highly optimized computation in terms of gate depth, simulation error, and runtime on quantum hardware.

Quantum computing offers a new paradigm for advancing high-energy physics research by enabling novel methods for representing and reasoning about fundamental quantum mechanical phenomena. Realizing these ideals will require the development of novel computational tools for modeling and simulation, detection and classification, data analysis, and forecasting of high-energy physics (HEP) experiments. While the emerging hardware, software, and applications of quantum computing are exciting opportunities, significant gaps remain in integrating such techniques into the HEP community research programs. Here we identify both the challenges and opportunities for developing quantum computing systems and software to advance HEP discovery science. We describe opportunities for the focused development of algorithms, applications, software, hardware, and infrastructure to support both practical and theoretical applications of quantum computing to HEP problems within the next 10 years.

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 ${\exp}(-\tau \hat{H}^2)$ 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, $\mathcal{O}(\frac{1}{\gamma\Delta} \log \frac{1}{\gamma\eta})$, of other currently known algorithms, in terms of the spectral-gap lower bound $\Delta$, the additive error $\eta$ in the state vector, and the overlap lower bound $\gamma$ 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 $\mathcal{O}(1/\sqrt{\Delta})$ 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 $R(\omega + i\Gamma; \hat{H})$ in the LCU form derived from the Fourier-Laplace integral transform (FIT). Our resolvent algorithm has $\mathcal{O}(\frac{1}{\Gamma^2} \log\frac{1}{\Gamma\epsilon})$ complexity scaling for the frequency resolution $\Gamma$ of the response functions and the targeted error $\epsilon$, while classical algorithms for FIT usually have polynomial scaling over the error $\epsilon$. 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.

We study the effect of combining spin fluctuations and forward scattering electron-phonon (e-ph) coupling on the superconductivity in the FeSe/SrTiO3 system modeled by a phenomenological two-band Hubbard model with long-range e-ph interactions. We treat the electron and phonon degrees of freedom on an equal footing using a fully self-consistent fluctuation-exchange plus Migdal-Eliashberg calculation, which includes a self-consistent determination of the spin fluctuation spectrum. Based on FeSe monolayers, we focus on the case where one of the bands lies below the Fermi level (i.e., incipient), and demonstrate that the combined interactions can enhance or suppress T-c, depending on their relative strength. For a suitable choice of parameters, the spin fluctuation mechanism yields a T-c approximate to 46.8 K incipient s(+/-) superconductor, consistent with surface-doped FeSe thin films. A forward-focused e-ph interaction further enhances the T-c, as observed in monolayer FeSe on SrTiO3.

The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as a testing ground, we perform a comparative study of a comprehensive set of state-of-the-art quantum many-body methods. Upon cooling into its insulating antiferromagnetic ground state, the model hosts a rich sequence of distinct physical regimes with crossovers between a high-temperature incoherent regime, an intermediate-temperature metallic regime, and a low-temperature insulating regime with a pseudogap created by antiferromagnetic fluctuations. We assess the ability of each method to properly address these physical regimes and crossovers through the computation of several observables probing both quasiparticle properties and magnetic correlations, with two numerically exact methods (diagrammatic and determinantal quantumMonte Carlo methods) serving as a benchmark. By combining computational results and analytical insights, we elucidate the nature and role of spin fluctuations in each of these regimes. Based on this analysis, we explain how quasiparticles can coexist with increasingly long-range antiferromagnetic correlations and why dynamical mean-field theory is found to provide a remarkably accurate approximation of local quantities in the metallic regime. We also critically discuss whether imaginary-time methods are able to capture the non-Fermi-liquid singularities of this fully nested system.

The coupling between lattice vibration quanta and valence electrons can induce charge density modulations and decisively influence the transport properties of materials, e.g. leading to conventional superconductivity. In high critical temperature superconductors, where electronic correlation is the main actor, the actual role of electron-phonon coupling (EPC) is being intensely debated theoretically and investigated experimentally. We present an in-depth study of how the EPC strength can be obtained directly from resonant inelastic x-ray scattering (RIXS) data through the theoretical approach derived by Ament et al. [EPL 95, 27008 (2011)]. The role of the model parameters (e.g. phonon energy $\omega_0$, intermediate state lifetime $1/\Gamma$, EPC matrix element $M$, and detuning energy $\Omega$) is thoroughly analyzed, providing general relations among them that can be used to make quantitative estimates of the dimensionless EPC $g = (M/\omega_0)^2$ without detailed microscopic modeling. We then apply these methods to very high resolution Cu $L_3$ edge RIXS spectra of three Nd$_{1+x}$Ba$_{2-x}$Cu$_3$O$_{7-\delta}$ films. For the insulating antiferromagnetic parent compound the value of $M$ as a function of the in-plane momentum transfer is obtained for Cu-O bond-stretching (breathing) and bond-bending (buckling) phonon branches. For the underdoped and the nearly optimally doped samples, the effects of Coulomb screening and of charge-density-wave correlations on $M$ are assessed. In light of the anticipated further improvements of the RIXS experimental resolution, this work provides a solid framework for an exhaustive investigation of the EPC in cuprates and other quantum materials.

We study the temperature-filling phase diagram of the single-band Holstein model in two dimensions using the self-consistent Migdal approximation, where both the electron and phonon self-energies are treated on an equal footing. By employing an efficient numerical algorithm utilizing fast Fourier transforms to evaluate momentum and Matsubara frequency summations, we determine the charge-density-wave (CDW) and superconducting transition temperatures in the thermodynamic limit using lattice sizes that are sufficient to eliminate significant finite-size effects present at lower temperatures. We obtain the temperature-filling phase diagrams for a range of coupling strengths and phonon frequencies for the model defined on a square lattice with and without next-nearest-neighbor hopping. We find the appearance of a superconducting dome with a critical temperature that decreases before reaching the q(max) = (pi, pi) CDW phase boundary. For very low phonon frequencies, we also find an incommensurate CDW phase with the ordering vector q(max approximate to) (pi, pi) appearing between the commensurate CDW and superconducting phases. Our numerical implementation can be easily extended to treat momentum-dependent electron-phonon coupling, as well as dispersive phonon branches, and has been made available to the public.

Charge transfer and electron-phonon coupling (EPC) are proposed to be two important constituents associated with enhanced superconductivity in the single unit cell FeSe films on oxide surfaces. Using high-resolution electron energy loss spectroscopy combined with first-principles calculations, we have explored the lattice dynamics of ultrathin FeSe films grown on SrTiO3. We show that, despite the significant effect from the substrate on the electronic structure and superconductivity of the system, the FeSe phonons in the films are unaffected. The energy dispersion and linewidth associated with the Fe- and Se-derived vibrational modes are thickness and temperature independent. Theoretical calculations indicate the crucial role of antiferromagnetic correlation in FeSe to reproduce the experimental phonon dispersion. Importantly, the only detectable change due to the growth of FeSe films is the broadening of the Fuchs-Kliewer (F-K) phonons associated with the lattice vibrations of SrTiO3(001) substrate. If EPC plays any role in the enhancement of film superconductivity, it must be the interfacial coupling between the electrons in FeSe film and the F-K phonons from substrate rather than the phonons of FeSe.

We study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (RPA+FLEX). Our calculations reveal that RPA+FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly-interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the RPA+FLEX approximation. For the charge response, RPA+FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that RPA+FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard $U$ values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.

The discovery of an enhanced superconducting transition temperature ${T}_{c}$ in monolayers of FeSe grown on several oxide substrates has opened a different route to high-${T}_{c}$ superconductivity through interface engineering. One proposal for the origin of the observed enhancement is an electron-phonon $(e$-ph) interaction across the interface that is peaked at small momentum transfers. In this paper, we examine the implications of such a coupling on the phononic properties of the system. We show that a strong forward scattering leads to a sizable broadening of phonon line shape, which may result in charge instabilities at long wavelengths. However, we further find that the inclusion of Coulombic screening significantly reduces the phonon broadening. Our results show that one might not expect anomalously broad phonon linewidths in the FeSe interface systems, despite the fact that the $e$-ph interaction has a strong peak in the forward-scattering (small $\mathbf{q})$ direction.

We study the consequences of an electron-phonon (e-ph) interaction that is strongly peaked in the forward scattering (q = 0) direction in a two-dimensional superconductor using Migdal-Eliashberg theory. We find that strong forward scattering results in an enhanced T-c that is linearly proportional to the strength of the dimensionless e-ph. coupling constant lambda(m) in the weak coupling limit. This interaction also produces distinct replica bands in the single-particle spectral function, similar to those observed in recent angle-resolved photoemission experiments on FeSe monolayers on SrTiO3 and BaTiO3 substrates. By comparing our model to photoemission experiments, we infer an e-ph. coupling strength that can provide a significant portion of the observed high Tc in these systems.

We study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital-and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that the self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.

We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO3, BaTiO3, and oxygen-vacant SrTiO3 substrates, using ab initio methods. The calculated total electron-phonon coupling strength lambda = 0.2-0.3 cannot account for the high T-c similar to 70 K observed in these systems through the conventional phonon-mediated pairing mechanism. In all of these systems, however, we find that the coupling constant of a polar oxygen branch peaks at q = 0 with negligible coupling elsewhere, while the energy of this mode coincides with the offset energy of the replica bands measured recently by angle-resolved photoemission spectroscopy experiments. But the integrated coupling strength for this mode from our current calculations is still too small to produce the observed high T-c, even through the more efficient pairing mechanism provided by the forward scattering. We arrive at the same qualitative conclusion when considering a checkerboard antiferromagnetic configuration in the Fe layer. In light of the experimental observations of the replica band feature and the relatively high T-c of FeSe monolayers on polar substrates, our results point towards a cooperative role for the electron-phonon interaction, where the cross-interface interaction acts in conjunction with a purely electronic interaction. We also discuss a few scenarios where the coupling strength obtained here may be enhanced.

Mono- and multilayer FeSe thin films grown on SrTiO3 and BiTiO3 substrates exhibit a greatly enhanced superconductivity over that found in bulk FeSe. A number of proposals have been advanced for the mechanism of this enhancement. One possibility is the introduction of a cross-interface electron–phonon (e–ph) interaction between the FeSe electrons and oxygen phonons in the substrates that is peaked in the forward scattering (small q ) direction due to the two-dimensional nature of the interface system. Motivated by this, we explore the consequences of such an interaction on the superconducting state and electronic structure of a two-dimensional system using Migdal–Eliashberg (ME) theory. This interaction produces not only deviations from the expectations of conventional phonon-mediated pairing but also replica structures in the spectral function and density of states, as probed by angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and quasiparticle interference imaging. We also discuss the applicability of ME theory for a situation where the e–ph interaction is peaked at small momentum transfer and in the FeSe/STO system.