A linear response framework for quantum simulation of bosonic and fermionic correlation functions.

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.

Robust Measurements of n-Point Correlation Functions of Driven-Dissipative Quantum Systems on a Digital Quantum Computer.

We propose and demonstrate a unified hierarchical method to measure n-point correlation functions that can be applied to driven, dissipative, or otherwise open or nonequilibrium quantum systems. In this method, the time evolution of the system is repeatedly interrupted by interacting an ancilla qubit with the system through a controlled operation, and measuring the ancilla immediately afterward. We discuss the robustness of this method as compared to other ancilla-based interferometric techniques (such as the Hadamard test), and highlight its advantages for near-term quantum simulations of open quantum systems. We implement the method on a quantum computer in order to measure single-particle Green's functions of a driven-dissipative fermionic system. This Letter shows that dynamical correlation functions for driven-dissipative systems can be robustly measured with near-term quantum computers.

Fixed Depth Hamiltonian Simulation via Cartan Decomposition.

Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize limited quantum resources remains an open problem. We tackle this problem by presenting a constructive algorithm, based on Cartan decomposition of the Lie algebra generated by the Hamiltonian, which generates quantum circuits with time-independent depth. We highlight our algorithm for special classes of models, including Anderson localization in one-dimensional transverse field XY model, where O(n^{2})-gate circuits naturally emerge. Compared to product formulas with significantly larger gate counts, our algorithm drastically improves simulation precision. In addition to providing exact circuits for a broad set of spin and fermionic models, our algorithm provides broad analytic and numerical insight into optimal Hamiltonian simulations.

Low-Depth Unitary Coupled Cluster Theory for Quantum Computation.

The unitary coupled cluster (UCC) approximation is one of the more promising wave function ansätzes for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems with many orbitals, the required number of UCC factors still leads to very deep quantum circuits, which can be challenging to implement. Based on the observation that most UCC amplitudes are small for both weakly correlated and strongly correlated molecules, we devise an algorithm that employs a Taylor expansion in the small amplitudes, trading off circuit depth for extra measurements. Strong correlations can be taken into account by performing the expansion about a small set of UCC factors, which are treated exactly. Near equilibrium, the Taylor series expansion often works well without the need to include any exact factors; as the molecule is stretched and correlations increase, we find only a small number of factors need to be treated exactly.

Flexibility of the factorized form of the unitary coupled cluster Ansatz.

The factorized form of the unitary coupled cluster Ansatz is a popular state preparation Ansatz for electronic structure calculations of molecules on quantum computers. It is often viewed as an approximation (based on the Trotter product formula) for the conventional unitary coupled cluster operator. In this work, we show that the factorized form is quite flexible, allowing one to range from a conventional configuration interaction, to conventional unitary coupled cluster, to efficient approximations that lie in between these two. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy, even if they do not accurately approximate the Trotter product formula. This is similar to how quantum approximate optimization algorithms can achieve high accuracy with a small number of levels.

Stroboscopic Tests for Thermalization of Electrons in Pump-Probe Experiments.

One of the goals of pump-probe spectroscopies is to determine how electrons relax after they have been driven out of equilibrium. It is challenging to determine how close electrons are to a thermal state solely by fitting their distribution to a Fermi-Dirac distribution. Instead, we propose that one compare the effective temperatures of both fermions and collective bosonic modes (derived from the fermions) to determine the distance from a thermal state. Measurements of effective fermionic and bosonic temperatures can be achieved directly via photoemission and nonresonant Raman scattering. Their difference quantifies the distance from thermal equilibrium.

Verification of a Many-Ion Simulator of the Dicke Model Through Slow Quenches across a Phase Transition.

We use a self-assembled two-dimensional Coulomb crystal of ∼70 ions in the presence of an external transverse field to engineer a simulator of the Dicke Hamiltonian, an iconic model in quantum optics which features a quantum phase transition between a superradiant (ferromagnetic) and a normal (paramagnetic) phase. We experimentally implement slow quenches across the quantum critical point and benchmark the dynamics and the performance of the simulator through extensive theory-experiment comparisons which show excellent agreement. The implementation of the Dicke model in fully controllable trapped ion arrays can open a path for the generation of highly entangled states useful for enhanced metrology and the observation of scrambling and quantum chaos in a many-body system.

Erratum: Theoretical Description of time-Resolved Photoemission Spectroscopy: Application to Pump-Probe Experiments [Phys. Rev. Lett. 102, 136401 (2009)].

This corrects the article DOI: 10.1103/PhysRevLett.102.136401.

Energy dissipation from a correlated system driven out of equilibrium.

In complex materials various interactions have important roles in determining electronic properties. Angle-resolved photoelectron spectroscopy (ARPES) is used to study these processes by resolving the complex single-particle self-energy and quantifying how quantum interactions modify bare electronic states. However, ambiguities in the measurement of the real part of the self-energy and an intrinsic inability to disentangle various contributions to the imaginary part of the self-energy can leave the implications of such measurements open to debate. Here we employ a combined theoretical and experimental treatment of femtosecond time-resolved ARPES (tr-ARPES) show how population dynamics measured using tr-ARPES can be used to separate electron-boson interactions from electron-electron interactions. We demonstrate a quantitative analysis of a well-defined electron-boson interaction in the unoccupied spectrum of the cuprate Bi2Sr2CaCu2O8+x characterized by an excited population decay time that maps directly to a discrete component of the equilibrium self-energy not readily isolated by static ARPES experiments.

Theory of Floquet band formation and local pseudospin textures in pump-probe photoemission of graphene.

Ultrafast materials science promises optical control of physical properties of solids. Continuous-wave circularly polarized laser driving was predicted to induce a light-matter coupled state with an energy gap and a quantum Hall effect, coined Floquet topological insulator. Whereas the envisioned Floquet topological insulator requires high-frequency pumping to obtain well-separated Floquet bands, a follow-up question regards the creation of Floquet-like states in graphene with realistic low-frequency laser pulses. Here we predict that short optical pulses attainable in experiments can lead to local spectral gaps and novel pseudospin textures in graphene. Pump-probe photoemission spectroscopy can track these states by measuring sizeable energy gaps and Floquet band formation on femtosecond time scales. Analysing band crossings and pseudospin textures near the Dirac points, we identify new states with optically induced nontrivial changes of sublattice mixing that leads to Berry curvature corrections of electrical transport and magnetization.

Nonequilibrium "melting" of a charge density wave insulator via an ultrafast laser pulse.

We employ an exact solution of the simplest model for pump-probe time-resolved photoemission spectroscopy in charge-density-wave systems to show how, in nonequilibrium, the gap in the density of states disappears while the charge density remains modulated, and then the gap reforms after the pulse has passed. This nonequilibrium scenario qualitatively describes the common short-time experimental features in TaS(2) and TbTe(3), indicating a quasiuniversality for nonequilibrium "melting" with qualitative features that can be easily understood within a simple picture.

Thermalization of field driven quantum systems.

There is much interest in how quantum systems thermalize after a sudden change, because unitary evolution should preclude thermalization. The eigenstate thermalization hypothesis resolves this because all observables for quantum states in a small energy window have essentially the same value; it is violated for integrable systems due to the infinite number of conserved quantities. Here, we show that when a system is driven by a DC electric field there are five generic behaviors: (i) monotonic or (ii) oscillatory approach to an infinite-temperature steady state; (iii) monotonic or (iv) oscillatory approach to a nonthermal steady state; or (v) evolution to an oscillatory state. Examining the Hubbard model (which thermalizes under a quench) and the Falicov-Kimball model (which does not), we find both exhibit scenarios (i-iv), while only Hubbard shows scenario (v). This shows richer behavior than in interaction quenches and integrability in the absence of a field plays no role.

Electron-mediated relaxation following ultrafast pumping of strongly correlated materials: model evidence of a correlation-tuned crossover between thermal and nonthermal states.

We examine electron-electron mediated relaxation following ultrafast electric field pump excitation of the fermionic degrees of freedom in the Falicov-Kimball model for correlated electrons. The results reveal a dichotomy in the temporal evolution of the system as one tunes through the Mott metal-to-insulator transition: in the metallic regime relaxation can be characterized by evolution toward a steady state well described by Fermi-Dirac statistics with an increased effective temperature; however, in the insulating regime this quasithermal paradigm breaks down with relaxation toward a nonthermal state with a complicated electronic distribution as a function of momentum. We characterize the behavior by studying changes in the energy, photoemission response, and electronic distribution as functions of time. This relaxation may be observable qualitatively on short enough time scales that the electrons behave like an isolated system not in contact with additional degrees of freedom which would act as a thermal bath, especially when using strong driving fields and studying materials whose physics may manifest the effects of correlations.

Emergence and frustration of magnetism with variable-range interactions in a quantum simulator.

Frustration, or the competition between interacting components of a network, is often responsible for the emergent complexity of many-body systems. For instance, frustrated magnetism is a hallmark of poorly understood systems such as quantum spin liquids, spin glasses, and spin ices, whose ground states can be massively degenerate and carry high degrees of quantum entanglement. Here, we engineer frustrated antiferromagnetic interactions between spins stored in a crystal of up to 16 trapped (171)Yb(+) atoms. We control the amount of frustration by continuously tuning the range of interaction and directly measure spin correlation functions and their coherent dynamics. This prototypical quantum simulation points the way toward a new probe of frustrated quantum magnetism and perhaps the design of new quantum materials.

Quasiuniversal transient behavior of a nonequilibrium Mott insulator driven by an electric field.

We use a self-consistent strong-coupling expansion for the self-energy (perturbation theory in the hopping) to describe the nonequilibrium dynamics of strongly correlated lattice fermions. We study the three-dimensional homogeneous Fermi-Hubbard model driven by an external electric field showing that the damping of the ensuing Bloch oscillations depends on the direction of the field and that for a broad range of field strengths a long-lived transient prethermalized state emerges. This long-lived transient regime implies that thermal equilibrium may be out of reach of the time scales accessible in present cold atom experiments but shows that an interesting new quasiuniversal transient state exists in nonequilibrium governed by a thermalized kinetic energy but not a thermalized potential energy. In addition, when the field strength is equal in magnitude to the interaction between atoms, the system undergoes a rapid thermalization, characterized by a different quasiuniversal behavior of the current and spectral function for different values of the hopping.

Strongly enhanced thermal transport in a lightly doped Mott insulator at low temperature.

We show how a lightly doped Mott insulator has hugely enhanced electronic thermal transport at low temperature. It displays universal behavior independent of the interaction strength when the carriers can be treated as nondegenerate fermions and a nonuniversal "crossover" region where the Lorenz number grows to large values, while still maintaining a large thermoelectric figure of merit. The electron dynamics are described by the Falicov-Kimball model which is solved for arbitrary large on-site correlation with a dynamical mean-field theory algorithm on a Bethe lattice. We show how these results are generic for lightly doped Mott insulators as long as the renormalized Fermi liquid scale is pushed to very low temperature and the system is not magnetically ordered.

Onset of a quantum phase transition with a trapped ion quantum simulator.

A quantum simulator is a well-controlled quantum system that can follow the evolution of a prescribed model whose behaviour may be difficult to determine. A good example is the simulation of a set of interacting spins, where phase transitions between various spin orders can underlie poorly understood concepts such as spin liquids. Here we simulate the emergence of magnetism by implementing a fully connected non-uniform ferromagnetic quantum Ising model using up to 9 trapped (171)Yb(+) ions. By increasing the Ising coupling strengths compared with the transverse field, the crossover from paramagnetism to ferromagnetic order sharpens as the system is scaled up, prefacing the expected quantum phase transition in the thermodynamic limit. We measure scalable order parameters appropriate for large systems, such as various moments of the magnetization. As the results are theoretically tractable, this work provides a critical benchmark for the simulation of intractable arbitrary fully connected Ising models in larger systems.

Quantum simulation of frustrated Ising spins with trapped ions.

A network is frustrated when competing interactions between nodes prevent each bond from being satisfied. This compromise is central to the behaviour of many complex systems, from social and neural networks to protein folding and magnetism. Frustrated networks have highly degenerate ground states, with excess entropy and disorder even at zero temperature. In the case of quantum networks, frustration can lead to massively entangled ground states, underpinning exotic materials such as quantum spin liquids and spin glasses. Here we realize a quantum simulation of frustrated Ising spins in a system of three trapped atomic ions, whose interactions are precisely controlled using optical forces. We study the ground state of this system as it adiabatically evolves from a transverse polarized state, and observe that frustration induces extra degeneracy. We also measure the entanglement in the system, finding a link between frustration and ground-state entanglement. This experimental system can be scaled to simulate larger numbers of spins, the ground states of which (for frustrated interactions) cannot be simulated on a classical computer.

Appearance of "fragile" Fermi liquids in finite-width Mott insulators sandwiched between metallic leads.

Using inhomogeneous dynamical mean-field theory, we show that the normal-metal proximity effect could force any finite number of Mott-insulating "barrier" planes sandwiched between semi-infinite metallic leads to become "fragile" Fermi liquids. They are fully Fermi-liquid-like at T=0, leading to a restoration of lattice periodicity at zero frequency, with a well-defined Fermi surface, and perfect (ballistic) conductivity. However, the Fermi-liquid character can rapidly disappear at finite omega, V, T, disorder, or magnetism, all of which restore the expected quantum tunneling regime, leading to fascinating possibilities for nonlinear response in devices.

Theoretical description of time-resolved photoemission spectroscopy: application to pump-probe experiments.

The theory for time-resolved, pump-probe, photoemission spectroscopy and other pump-probe experiments is developed. The formal development is completely general, incorporating all of the nonequilibrium effects of the pump pulse and the finite time width of the probe pulse, and including possibilities for taking into account band structure and matrix element effects, surface states, and the interaction of the photoexcited electrons with the system leading to corrections to the sudden approximation. We also illustrate the effects of windowing that arise from the finite width of the probe pulse in a simple model system by assuming the quasiequilibrium approximation.