Single-particle Green Function Research Articles

Topological invariants for interacting topological insulators. II. Breakdown of single-particle Green's function formalism

Topological phase transitions in free fermion systems can be characterized by closing of single-particle gap and change in topological invariants. However, in the presence of electronic interactions, topological phase transitions are more complicated. In paper I of this series (arXiv:1510.07816), we have developed an efficient scheme to evaluate the topological invariants based on Green's function formalism. Here, in paper II, we demonstrate four interaction-drive topological phase transitions (TPTs) in two-dimensional (2D) interacting topological insulators (TIs) via large-scale quantum Monte Carlo (QMC) simulations, based on the scheme of evaluating topological invariants presented in paper I. Across these transitions, the defining symmetries of the TIs have been neither explicitly nor spontaneously broken. In the first two models, the topological invariants calculated from Green's function formalism succeed in characterizing interaction-driven TPTs. However, in the second two models, we find single-particle gap does not close and the topological invariants constructed from single-particle Green's function acquire no change across the TPTs. Unexpected breakdown of the Green's function formalism in constructing topological invariants is thus discovered. We thence classify the TPTs in interacting TIs into two categories: those have noninteracting correspondence can be characterized successfully by the topological invariants constructed from Green's functions, while for the others that do not have noninteracting correspondence, the Green's function formalism experiences a breakdown but more interesting and exciting phenomena, such as emergent collective critical modes at the transition, arise. Discussion on the success and breakdown of topological invariants constructed from the Green's function formalism in the context of symmetry protected topological (SPT) states is presented.

Universality of the Phonon–Roton Spectrum in Liquids and Superfluidity of 4He

Abstract Based on numerous experimental data on inelastic neutron and X-ray scattering in liquids, we assert that the phonon–roton spectrum of collective excitations, predicted by Landau for superfluid helium, is a universal property of the liquid state. We show that the existence of the roton minimum in the spectrum of collective excitations is caused by the short-range order in liquids. Using the virial theorem, we assume that one more branch of excitations should exist in He II, whose energy spectrum differs from the phonon–roton spectrum. Such excitations are associated with the pole of single-particle Green function, which can have a gap at small values of momenta.

From the density functional theory to the single-particle green function

An analysis shows that the ground state of inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on the quantum field theory methods (diagram technique of the perturbation theory). In this case, the ground state energy and the inhomogeneous electron density in such a system can be determined only after calculating the single-particle Green function.

Composite vector particles in external electromagnetic fields

Lattice quantum chromodynamics (QCD) studies of electromagnetic properties of hadrons and light nuclei, such as magnetic moments and polarizabilities, have proven successful with the use of background field methods. With an implementation of nonuniform background electromagnetic fields, properties such as charge radii and higher electromagnetic multipole moments (for states of higher spin) can be additionally obtained. This can be achieved by matching lattice QCD calculations to a corresponding low-energy effective theory that describes the static and quasi-static response of hadrons and nuclei to weak external fields. With particular interest in the case of vector mesons and spin-1 nuclei such as the deuteron, we present an effective field theory of spin-1 particles coupled to external electromagnetic fields. To constrain the charge radius and the electric quadrupole moment of the composite spin-1 field, the single-particle Green's functions in a linearly varying electric field in space are obtained within the effective theory, providing explicit expressions that can be used to match directly onto lattice QCD correlation functions. The viability of an extraction of the charge radius and the electric quadrupole moment of the deuteron from the upcoming lattice QCD calculations of this nucleus is discussed.

Spin dynamics in paramagnetic diluted magnetic semiconductors

Microscopic properties of low-energy spin dynamics in diluted magnetic semiconductor are addressed in a framework of the Kondo lattice model including random distribution of magnetic dopants. Based on the fluctuation-dissipation theorem, we derive an explicit dependence of the spin diffusion coefficient on the single-particle Green function which is directly evaluated by dynamical mean-field theory. In the paramagnetic state, the magnetic scattering has been manifested to suppress spin diffusion. In agreement with other ferromagnet systems, we also point out that the spin diffusion in diluted magnetic semiconductors at small carrier concentration displays a monotonic $1/T$-like temperature dependence. By investigating the spin diffusion coefficient on a wide range of the model parameters, the obtained results have provided a significant scenario to understand the spin dynamics in the paramagnetic diluted magnetic semiconductors.

Correlation effects in pyrochlore iridate thin films grown along the [111] direction

Over the past few years bulk pyrochlore iridates of the form $A_2$Ir$_2$O$_7$ (where $A$ is a rare earth element, Ir is iridium, and O is oxygen) have been studied as model systems for investigating the interplay of electronic correlations and strong spin-orbit coupling, particularly with the aim of finding correlation-driven topological phases. In this work, we use cellular dynamical mean field theory (CDMFT) to study effects of electronic correlations beyond Hartree-Fock theory in thin films of pyrochlore irradiates grown along the $[111]$ direction. We focus on the bilayer and trilayer systems, and compute the phase diagrams of these systems as a function of electron-electron interaction strength, which is modeled by an on-site Hubbard interaction. By evaluating the $Z_2$ invariant and Chern number using formulas based on the single-particle Green's function and the quasi-particle effective Hamiltonian, we show that on-site correlations can drive an interaction-induced topological phase transition, turning a time-reversal invariant topological insulator and a nearly flat band metal to a correlated Chern insulator (CI) in bilayer and trilayer systems, respectively. By comparing with the Hartree-Fock results, the CDMFT results show that quantum fluctuations enhance the robustness of the interaction-driven CI phase in the thin films. Furthermore, our numerical analysis of the quasiparticle spectrum reveals that the topological phases we find in our many-body calculations are adiabatically connected to those in the single-particle picture.

Green functions of interacting systems in the strongly localized regime

We have developed an approach to calculate the single-particle Green function of a one-dimensional many-body system in the strongly localized limit at zero temperature. Our approach sums the contributions of all possible forward scattering paths in configuration space. We demonstrate that for fermions and nearest neighbors interactions the Green function factorizes at every link connecting two sites with the same occupation. As a consequence, the conductance distribution function for interacting systems is log-normal, in the same universality class as non-interacting systems. We have developed a numerical procedure to calculate the ground state and the Green function, generating all possible paths in configuration space. Our results agree with results obtained by exact diagonalization of small systems in the limit of large disorder.

Dynamical instabilities and transient short-range order in the fermionic Hubbard model

We study the dynamics of magnetic correlations in the half-filled fermionic Hubbard model following a fast ramp of the repulsive interaction. We use Schwinger-Keldysh self-consistent second-order perturbation theory to investigate the evolution of single-particle Green's functions and solve the non-equilibrium Bethe-Salpeter equation to study the dynamics of magnetic correlations. This approach gives us new insights into the interplay between single-particle relaxation dynamics and the growth of antiferromagnetic correlations. Depending on the ramping time and the final value of the interaction, we find different dynamical behavior which we illustrate using a dynamical phase diagram. Of particular interest is the emergence of a transient short-range ordered regime characterized by the strong initial growth of antiferromagnetic correlations followed by a decay of correlations upon thermalization. The discussed phenomena can be probed in experiments with ultracold atoms in optical lattices.

Description of elastic polarized-deuteron scattering in the optical model with Skyrme forces

Microscopic deuteron-nucleus optical potential was constructed on the basis of the nucleon-nucleus optical potentials recently obtained by the authors from approximate calculations of the mass operator of the single-particle Green function using the Skyrme forces, which in general involve additional density- and momentum-dependent terms. Both the nucleon- and deuteron-nucleus elastic scattering processes are described in a self-consistent approach using the effective nucleon-nucleon forces, which simultaneously provide a satisfactory description of nuclear structure. The calculations performed using the Watanabe-type approximation have made it possible to obtain reasonable results for describing differential cross sections and polarization observables for the elastic deuteron scattering in a wide range of target-nucleus mass numbers at different incident deuteron energies, when using several Skyrme-force variants both from literature and proposed by the authors. Contributions to elastic deuteron-nucleus scattering cross sections coming from the effects of deuteron virtual breakup have been estimated in the continuum-discretized coupled channels approach.

Coherent revival of tunneling

We introduce a tunneling effect by a driving field, referred to as coherent revival of tunneling (CRT), corresponding to complete tunneling (transmission coefficient $=1$) that is revived from the circumstance of total reflection (transmission coefficient $\ensuremath{\approx}0$) through application of an appropriate perpendicular high-frequency ac field. To illustrate CRT, we simulate electron transport through fish-bone-like quantum-dot arrays by using single-particle Green's functions along with Floquet theory, and we explore the corresponding current-field amplitude characteristics as well as current-polarization characteristics. In regard to the two characteristics, we show that CRT exhibits entirely different features than coherent destruction of tunneling and photon-assisted tunneling. We also discuss two practical conditions for experimental realization of CRT.

Spin-charge-separated quasiparticles in one-dimensional quantum fluids

We revisit the problem of dynamical response in spin-charge separated one dimensional quantum fluids. In the framework of Luttinger liquid theory, the dynamical response is formulated in terms of noninteracting bosonic collective excitations carrying either charge or spin. We argue that, as a result of spectral nonlinearity, long-lived excitations are best understood in terms of generally strongly interacting fermionic holons and spinons. This has far reaching ramifications for the construction of mobile impurity models used to determine threshold singularities in response functions. We formulate and solve the appropriate mobile impurity model describing the spinon threshold in the single-particle Green's function. Our formulation further raises the question whether it is possible to realize a model of noninteracting fermionic holons and spinons in microscopic lattice models of interacting spinful fermions. We investigate this issue in some detail by means of density matrix renormalization group (DMRG) computations.

Large scale GW calculations.

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

Waveguide QED: Power spectra and correlations of two photons scattered off multiple distant qubits and a mirror

We study two-level systems (2LS) coupled at different points to a one-dimensional waveguide in which one end is open and the other is either open (infinite waveguide) or closed by a mirror (semi-infinite). Upon injection of two photons (corresponding to weak coherent driving), the resonance fluorescence and photon correlations are shaped by the effective qubit transition frequencies and decay rates, which are substantially modified by interference effects. In contrast to the well-known result in an infinite waveguide, photons reflected by a single 2LS coupled to a semi-infinite waveguide are initially bunched, a result that can be simply explained by stimulated emission. As the number of 2LS increases (up to 10 are considered here), rapid oscillations build up in the correlations that persist for a very long time. For instance, when the incoming photons are slightly detuned, the transmitted photons in the infinite waveguide are highly antibunched. On the other hand, upon resonant driving, incoherently reflected photons are mostly distributed within the photonic band gap and several sharp side peaks. These features can be explained by considering the poles of the single particle Green function in the Markovian regime combined with the time delay. Our calculation is not restricted to the Markovian regime, and we obtain several fully non-Markovian results. We show that a single 2LS in a semi-infinite waveguide can not be decoupled by placing it at the node of the photonic field, in contrast to recent results in the Markovian regime. Our results illustrate the complexities that ensue when several qubits are strongly coupled to a bus (the waveguide) as might happen in quantum information processing.

Nonexistence of the Luttinger-Ward functional and misleading convergence of skeleton diagrammatic series for hubbard-like models.

The Luttinger-Ward functional Φ[G], which expresses the thermodynamic grand potential in terms of the interacting single-particle Green's function G, is found to be ill defined for fermionic models with the Hubbard on-site interaction. In particular, we show that the self-energy Σ[G]∝δΦ[G]/δG is not a single-valued functional of G: in addition to the physical solution for Σ[G], there exists at least one qualitatively distinct unphysical branch. This result is demonstrated for several models: the Hubbard atom, the Anderson impurity model, and the full two-dimensional Hubbard model. Despite this pathology, the skeleton Feynman diagrammatic series for Σ in terms of G is found to converge at least for moderately low temperatures. However, at strong interactions, its convergence is to the unphysical branch. This reveals a new scenario of breaking down of diagrammatic expansions. In contrast, the bare series in terms of the noninteracting Green's function G0 converges to the correct physical branch of Σ in all cases currently accessible by diagrammatic Monte Carlo calculations. In addition to their conceptual importance, these observations have important implications for techniques based on the explicit summation of the diagrammatic series.

Systematically improvable multiscale solver for correlated electron systems

The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between self-consistent second order perturbation theory and exact diagonalization can be used as a multi-scale solver for such systems. Using a quantum impurity model, generated from a cluster dynamical mean field approximation to the 2D Hubbard model, as a benchmark, we show that our method allows us to obtain accurate results at a fraction of the cost of typical Monte Carlo calculations. We test the behavior of our method in multiple regimes of interaction strengths and doping of the model. The algorithm avoids difficulties such as double counting corrections, frequency dependent interactions, or vertex functions. As it is solely formulated at the level of the single-particle Green's function, it provides a promising route for the simulation of realistic materials that are currently difficult to study with other methods.

Frequency shifts in NIST Cs primary frequency standards due to transverse rf field gradients

A single-particle Green's function (propagator) is introduced to study the detection of laser-cooled Cesium atoms in an atomic fountain due to RF field gradients in the Ramsey TE011 cavity. The detection results in a state-dependent loss of atoms at apertures in the physics package, resulting in a frequency bias. A model accounting only for motion in one dimension transverse to the symmetry axis of the fountain is discussed in detail and then generalized to two transverse dimensions. Results for fractional frequency shifts due to transverse field gradients are computed for NIST F-1 and F-2 Cesium fountains. The shifts are found to be negligible except in cases of higher RF power applied to the cavities.

Josephson relation for disordered superfluids

The Josephson sum rule relates the superfluid density to the condensate order parameter via the infrared residue of the single-particle Green's function. We establish an effective Josephson relation for disordered condensates valid upon ensemble averaging. This relation has the merit of showing explicitly how superfluidity links to the coherent density, i.e., the density of condensed particles with zero momentum. Detailed agreement is reached with perturbation theory for weak disorder.

Topological invariant for the orbital spin of the electrons in the quantum Hall regime and Hall viscosity

Hall conductance of noninteracting fermions filling a certain number of Landau levels can be written as a topological invariant. A particular version of this invariant when expressed in terms of the single particle Green's functions directly generalizes to cases when interactions are present including those of fractional Hall states, although in those cases this invariant no longer corresponds to Hall conductance. We argue that when evaluated for both integer and fractional Hall states this invariant gives twice the total orbital spin of fermions which in turn is closely related to the Hall viscosity, a quantity characterizing the integer and fractional Hall states which recently received substantial attention in the literature.

Coherent light-driven electron transport through polycyclic aromatic hydrocarbon: laser frequency, field intensity, and polarization angle dependence.

A laser field is a potential control tool for operating ultrafast electronic devices due to a wide variety of options such as field strength, frequency, and polarization. To investigate these variables upon electron transport through a single-molecule device, we simulate a phenyl-acetylene macrocycle (PAM) within a linear-polarized laser field using single-particle Green's functions combined with the non-Hermitian Floquet theory. In the absence of the laser field, the PAM behaves as a perfect insulator due to destructive quantum interference. In the weak-field regime, field-amplitude power laws for one-, two-, and three-photon assisted tunneling are evident in the computational results. The study reveals a range of experimentally feasible field strengths for the observation of picoampere current caused by photon assisted tunneling. In addition, we find that the light-driven current is proportional to the cosine square of the polarization angle, and molecular electronic structure is revealed by the current-frequency characteristics. The origin of these behaviors is established using non-Hermitian Floquet perturbation analysis. The computations show that PAM-based optoelectronic switches have robust large on-off switching ratios under weak-field operating conditions, which are not sensitive to asymmetric molecule-lead couplings.

Virial theorem and Gibbs thermodynamic potential for Coulomb systems

Using the grand canonical ensemble and the virial theorem, we show that the Gibbs thermodynamic potential of the non-relativistic system of charged particles is uniquely defined by single-particle Green functions of electrons and nuclei. This result is valid beyond the perturbation theory with respect to the interparticle interaction.