Single-particle Green Function Research Articles

Adaptive Variational Quantum Computing Approaches for Green's Functions and Nonlinear Susceptibilities.

We present and benchmark quantum computing approaches for calculating real-time single-particle Green's functions and nonlinear susceptibilities of Hamiltonian systems. The approaches leverage adaptive variational quantum algorithms for state preparation and propagation. Using automatically generated compact circuits, the dynamical evolution is performed over sufficiently long times to achieve adequate frequency resolution of the response functions. We showcase accurate Green's function calculations using a statevector simulator on classical hardware for Fermi-Hubbard chains of 4 and 6 sites, with maximal ansatz circuit depths of 65 and 424 layers, respectively, and for the molecule LiH with a maximal ansatz circuit depth of 81 layers. Additionally, we consider an antiferromagnetic quantum spin-1 model that incorporates the Dzyaloshinskii-Moriya interaction to illustrate calculations of the third-order nonlinear susceptibilities, which can be measured in two-dimensional coherent spectroscopy experiments. These results demonstrate that real-time approaches using adaptive parametrized circuits to evaluate linear and nonlinear response functions can be feasible with near-term quantum processors.

Occupation-number quantum-subspace-expansion approach to computing the single-particle Green function: An opportunity for noise filtering

Occupation-number quantum-subspace-expansion approach to computing the single-particle Green function: An opportunity for noise filtering

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.

Theoretical Study of the Electronic Structure and Ionization Spectrum of γ-Pyrone

The electronic structure and ionization spectrum of γ-pyrone (4H-pyran-4-one) were calculated using the third-order algebraic diagrammatic construction method for the single-particle Green function [IP-ADC(3)] and some other high-level quantum chemical methods. The results of calculations were used to interpret its recently recorded photoelectron spectra. New assignments have been proposed for the nature of a series of photoelectron maxima of γ-pyrone located above 12 eV, where, according to calculations, the one-electron ionization pattern is disturbed due to electron correlation effects. The obtained results significantly change the interpretation of the spectrum available in the literature.

Failure of Topological Invariants in Strongly Correlated Matter.

We show exactly that standard "invariants" advocated to define topology for noninteracting systems deviate strongly from the Hall conductance whenever the excitation spectrum contains zeros of the single-particle Green's function, G, as in general strongly correlated systems. Namely, we show that if the chemical potential sits atop the valence band, the "invariant" changes without even accessing the conduction band but by simply traversing the band of zeros that might lie between the two bands. Since such a process does not change the many-body ground state, the Hall conductance remains fixed. This disconnect with the Hall conductance arises from the replacement of the Hamiltonian, h(k), with G^{-1} in the current operator, thereby laying plain why perturbative arguments fail.

A Regularized Second-Order Correlation Method from Green's Function Theory.

We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle Green's function by introducing the Goldstone self-energy. This new ground state correlation energy, referred to as Quasi-Particle MP2 theory (QPMP2), avoids the characteristic divergences present in both second-order Møller-Plesset perturbation theory and Coupled Cluster Singles and Doubles within the strongly correlated regime. We show that the exact ground state energy and properties of the Hubbard dimer are reproduced by QPMP2 and demonstrate the advantages of the approach for larger Hubbard models where the metal-to-insulator transition is qualitatively reproduced, contrasting with the complete failure of traditional methods. We apply this formalism to characteristic strongly correlated molecular systems and show that QPMP2 provides an efficient, size-consistent regularization of MP2.

Low-rank Green's function representations applied to dynamical mean-field theory

Several recent works have introduced highly compact representations of single-particle Green's functions in the imaginary time and Matsubara frequency domains, as well as efficient interpolation grids used to recover the representations. In particular, the intermediate representation with sparse sampling and the discrete Lehmann representation (DLR) make use of low rank compression techniques to obtain optimal approximations with controllable accuracy. We consider the use of the DLR in dynamical mean-field theory (DMFT) calculations, and in particular show that the standard full Matsubara frequency grid can be replaced by the compact grid of DLR Matsubara frequency nodes. We test the performance of the method for a DMFT calculation of ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$ at temperature $50\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ using a continuous-time quantum Monte Carlo impurity solver, and demonstrate that Matsubara frequency quantities can be represented on a grid of only 36 nodes with no reduction in accuracy, or increase in the number of self-consistent iterations, despite the presence of significant Monte Carlo noise.

Probing single electron scattering through a non-Fermi-liquid charge-Kondo device

Among the exotic and yet unobserved features of multichannel Kondo impurity models is their subunitary single electron scattering. In the two-channel Kondo model, for example, an incoming electron is fully scattered into a many-body excitation such that the single particle Green's function vanishes. Here, we propose to directly observe these features in a charge-Kondo device encapsulated in a Mach-Zehnder interferometer, within a device already studied by Duprez et al. [Science 366, 1243 (2019)]. We provide detailed predictions for the visibility and phase of the Aharonov-Bohm oscillations depending on the number of coupled channels and the asymmetry of their couplings.

Spin-Liquid Insulators Can Be Landau's Fermi Liquids.

The long search for insulating materials that possess low-energy quasiparticles carrying electron's quantum numbers except charge-inspired by the neutral spin-1/2 excitations, the so-called spinons, exhibited by Anderson's resonating-valence-bond state-seems to have reached a turning point after the discovery of several Mott insulators displaying the same thermal and magnetic properties as metals, including quantum oscillations in a magnetic field. Here, we show that such anomalous behavior is not inconsistent with Landau's Fermi liquid theory of quasiparticles at a Luttinger surface. That is the manifold of zeros within the Brillouin zone of the single-particle Green's function at zero frequency, and which thus defines the spinon Fermi surface conjectured by Anderson.

Low-frequency spin dynamics in diluted magnetic semiconductors

The low-frequency dynamical magnetic properties in paramagnetic diluted magnetic semiconductors are addressed in the framework of the dynamical mean-field theory applied for the Kondo lattice model. In the infinite-dimensional limit, a set of self-consistent equations is derived so the single-particle Green's function and its self-energy can be evaluated numerically. In terms of the Green's function and self-energies, the local dynamical spin susceptibility function and then the spin-relaxation rate are explicitly expressed based on the Baym-Kadanoff approach. It is found that the spin fluctuations become dominated, indicated by the sharp peak appearing at the low frequency of the spin dynamical susceptibility function in the case of large magnetic coupling and temperature close to the paramagnetic-ferromagnetic transition point. The low-frequency spin dynamic in the systems is also addressed in the signatures of the spin-relaxation process. In the case of large temperature and small magnetic coupling, the spin-relaxation rate releases the scenario of the Korringa process specifying the weak correlation systems likely normal metals. Otherwise, i.e., at small temperature and large magnetic coupling, we find exponential behavior of the spin-relaxation rate versus temperature. Moreover, at a temperature approaching the paramagnetic-ferromagnetic transition point, one finds sharp suppression of the spin-relaxation rate or speeding up of the spin-relaxation time. These scenarios are attributed to the appearance of the magnetic coherence bound state or the spin clusters in diluted magnetic semiconductors due to the strongly magnetic correlations.

Quantum metric on the Brillouin zone in correlated electron systems and its relation to topology for Chern insulators

Geometric aspects of physics play a crucial role in modern condensed matter physics. The quantum metric is one of these geometric quantities which defines the distance on a parameter space and contributes to various physical phenomena, such as superconductivity and nonlinear conductivity. Despite its importance, the quantum metric in interacting systems is poorly understood. In this paper, we introduce a generalized quantum metric(GQM) on the Brillouin zone for correlated electron systems. This quantum metric is based on the optical conductivity that is written by single-particle Green's functions. We analytically prove that this definition is equivalent to the existing definition of the quantum metric in noninteracting systems and that it is positive semi-definite as necessary for a metric. Furthermore, we point out the relationship between the GQM and the Chern number in interacting systems. We then numerically confirm these properties of the GQM in the Qi-Wu-Zhang model with and without interaction. We believe that the GQM will be a step toward generalizing the quantum metric to the interacting regime.

Invisible flat bands on a topological chiral edge

We prove that invisible bands associated with zeros of the single-particle Green's function exist ubiquitously at topological interfaces of 2D Chern insulators, dual to the chiral edge/domain-wall modes. We verify this statement in a repulsive Hubbard model with a topological flat band, using real-space dynamical mean-field theory to study the domain walls of its ferromagnetic ground state. Moreover, our numerical results show that the chiral modes are split into branches due to the interaction, and that the branches are connected by invisible flat bands. Our work provides deeper insight into interacting topological systems.

On self-energy contributions near Berezinskii–Kosterlitz–Thouless transition in interacting homogeneous 2D Bose system

ABSTRACT We explore the consequences of including quantum corrections in an interacting 2D Bose system near Berezinskii–Kosterlitz–Thouless (BKT) transition. To go beyond mean-field theory and treat correlations, we use Matsubara Green's function method, and, following a previous novel approach, study features of the interacting Green's function just above the transition. We numerically obtain self-consistent solutions of boson self-energy to second order as well as higher order (re-summation of ladder and bubble diagrams) in the interaction strength, for the entire range of momentum, k, and compare our findings with analytic results in the limits of low- and high-k. Thereby, in the weak interaction limit, we retrieve the universal transition condition and calculate the universal scaling parameter (independent of interaction strength). The renormalised single-particle Green's function is found to decay algebraically at large distance r.

Low energy excitation spectrum of magic-angle semimetals

We theoretically study the excitation spectrum of a two-dimensional Dirac semimetal in the presence of an incommensurate potential. Such models have been shown to possess magic-angle critical points in the single particle wavefunctions, signalled by a momentum space delocalization of plane wave eigenstates and flat bands due to a vanishing Dirac cone velocity. Using the kernel polynomial method, we compute the single particle Green's function to extract the nature of the single particle excitation energy, damping rate, and quasiparticle residue. As a result, we are able to clearly demonstrate the redistribution of spectral weight due to quasiperiodicity-induced downfolding of the Brillouin zone creating minibands with effective mini Brillouin zones that correspond to emergent superlattices. By computing the damping rate we show that the vanishing of the velocity and generation of finite density of states at the magic-angle transition coincides with the development of an imaginary part in the self energy and a suppression of the quasiparticle residue that vanishes in a power law like fashion. Observing these effects with ultracold atoms using momentum resolved radiofrequency spectroscopy is discussed.

Going beyond the Cumulant Approximation: Power Series Correction to the Single-Particle Green's Function in the Holstein System.

In the context of a single-electron two orbital Holstein system coupled to dispersionless bosons, we develop a general method to correct the single-particle Green's function using a power series correction (PSC) scheme. We outline the derivations of various flavors of cumulant approximation through the PSC scheme explaining the assumptions and approximations behind them. Finally, we compare the PSC spectral function with cumulant and exact diagonalized spectral functions and elucidate three regimes of this problem-two where the cumulant explains and one where the cumulant fails. We find that the exact and the PSC spectral functions match within spectral broadening across all three regimes.

Spin-wave theory in a randomly disordered lattice: A Heisenberg ferromagnet

Starting from the hamiltonian for the Heisenberg ferromagnet which comprise randomly distributed nonmagnetic ions as impurities in a Bravais lattice, we express the spin operators by means of the Dyson–Maleev transformation in terms of the Bose operators of the second quantization. Then by using methods of quantum statistical field theory, we derive the partition function and the free energy for the system. We adopt the Matsubara thermal perturbation method to a portion of the hamiltonian which describes the interaction between magnons and the stationary field of nonmagnetic ions. Upon averaging over all possible distributions of impurities, we express the free energy of the system as a function of the mean impurity concentration. Subsequently, we set up the double-time single particle Green function at temperature T in the momentum space in terms of magnon operators and derive the equation of motion for the Green function through the Heisenberg equation of motion and then solve the resulting equation. From this, we calculate the self-energy and then the spectral density function for the system. We apply the formalism to the case of the simple cubic lattice and compute the density of states, the spectral density function and the lifetime of the magnons as a function of energy for several values of the mean concentration of nonmagnetic ions in the ferromagnetic lattice. We calculate the magnon energy spectrum as a function of the average impurity concentration fraction c, which shows that for low lying states, the excitation energy increases continuously with c in the studied range 0.1≤c≤0.7. We also use the spectral density function to compute some thermodynamical quantities through the magnon occupation number. We have obtained closed form expressions for the configurationally averaged physical quantities of interest in a unified fashion as functions of the mean concentration of nonmagnetic impurities c to any order of c applicable below a critical percolation concentration cp. The quantities of interest comprise the thermodynamic potential (free energy), the spin-wave self-energy and the spectral density function from which other quantities can be derived.

Enhanced superconductivity and various edge modes in modulated t−J chains

We numerically investigate the ground state of the extended $t$-$J$ Hamiltonian with periodic local modulations in one dimension by using the density-matrix renormalization group method. Examining charge and spin excitation gaps, as well as the pair binding energy, with extrapolated results to the thermodynamic limit, we obtain a rich ground-state phase diagram consisting of the metallic state, the superconducting state, the phase separation, and insulating states at commensurate fillings. Compared to the homogeneous 1D $t$-$J$ model, the superconductivity is greatly enhanced and stabilized by the flat-band structure. This superconducting state in quasi-periodic chains shares similar properties with ladder systems: significant negative pair binding energy occurs, and the singlet pairing correlation function dominates with the algebraic decay while the single-particle Green's function and spin correlation function decay exponentially. On the other hand, quasi-periodicity leads to nontrivial topological nature in insulating states, characterized by different integer Chern numbers at different fillings. Due to the interplay among the topology, the interaction, and the 1D confinement, gapless edge modes show strong spin-charge separation and in different regions can relate to different collective modes, which are the charge of a single fermion, the magnon, and the singlet-pair. We also find two interaction driven topological transitions: i) at particle filling $\rho=1/2$, the low-energy edge excitations change from the magnon to singlet-pair, accompanied with pair formation in bulk; and ii) at $\rho=3/4$, while the gapless edge mode remains the charge of a single fermion, there is a gap-closing point and a $\pi$-phase shift in the quasi-particle spectrum.

Topological Green function of interacting systems

We construct a Green function, which can identify the topological nature of interacting systems. It is equivalent to the single-particle Green function of effective non-interacting particles, the Bloch Hamiltonian of which is given by the inverse of the full Green function of the original interacting particles at zero frequency. The topological nature of the interacting insulators is originated from the coincidence of the poles and the zeros of the diagonal elements of the constructed Green function. The cross of the zeros in the momentum space closely relates to the topological nature of insulators. As a demonstration, using the zero's cross, we identify the topological phases of magnetic insulators, where both the ionic potential and the spin exchange between conduction electrons and magnetic moments are present together with the spin-orbital coupling. The topological phase identification is consistent with the topological invariant of the magnetic insulators. We also found an antiferromagnetic state with topologically breaking of the spin symmetry, where electrons with one spin orientation are in topological insulating state, while electrons with the opposite spin orientation are in topologically trivial one.

Discrete symmetry breaking defines the Mott quartic fixed point

Because Fermi liquids are inherently non-interacting states of matter, all electronic levels below the chemical potential are doubly occupied. Consequently, the simplest way of breaking Fermi liquid theory is to engineer a model in which some of those states are singly occupied keeping time-reversal invariance intact. We show that breaking an overlooked local-in-momentum space $\mathbb Z_2$ symmetry of a Fermi liquid does precisely this. As a result, while the Mott transition from a Fermi liquid is correctly believed to obtain without the breaking of any continuous symmetry, a discrete symmetry is broken. This symmetry breaking serves as an organizing principle for Mott physics whether it arises from the tractable Hatsugai-Kohmoto (HK) model or the intractable Hubbard model. That both are controlled by the same fixed point we establish through a renormalization group analysis. An experimental manifestation of this fixed point is the onset of particle-hole asymmetry, a widely observed phenomenon in strongly correlated systems. Theoretically, the singly-occupied region of the spectrum gives rise to a surface of zeros of the single-particle Green function, denoted as the Luttinger surface. Using K-homology, we show that the Bott topological invariant guarantees the stability of this surface to local perturbations. Our proof demonstrates that the strongly coupled fixed point only corresponds to those Luttinger surfaces with co-dimension $p+1$ with $p$ odd. We conclude that the Hubbard and HK models both lie in the same high temperature universality class and are controlled by the broken $\mathbb Z_2$ symmetry quartic fixed point.

Kramers' degeneracy for open systems in thermal equilibrium

Kramers' degeneracy theorem underpins many interesting effects in quantum systems with time-reversal symmetry. We show that the generator of dynamics for Markovian open fermionic systems can exhibit an analogous degeneracy, protected by a combination of time-reversal symmetry and the microreversibility (detailed balance) property of systems at thermal equilibrium -- the degeneracy is lifted if either condition is not met. We provide simple examples of this phenomenon and show that the degeneracy is reflected in the single-particle Green's functions. Furthermore, we show that certain experimental signatures of topological edge modes in open many-body systems can be protected by microreversibility in the same way. Our results highlight the importance of detailed balance in characterizing open topological matter.