Local Green Function Research Articles

Impacts of Local Green's Functions on Modeling Atmospheric Loading Effects for GNSS Reference Stations

AbstractThe Green's function approach is well‐established and widely used for modeling the surface mass loading displacements. Global mean Green's functions (MGFs) are commonly applied without considering local variations of the crustal structure. Derived from the modified layered Earth structure, the local Green's functions (LGFs) are theoretically beneficial to generate more accurate deformation, since they consider interior information of the local crust. This paper analyzed the differences among MGFs from Gutenberg–Bullen A model and two sets of LGFs derived from modified PREM Earth models consolidating with two crust models TEA12 and CRUST1.0, hereafter called PREMTEA and PREMCRU, respectively. Utilizing MGFs and two sets of LGFs, we modeled the corresponding 3D atmospheric loading displacements for 984 ITRF2014 stations and compared them with the ITRF2014 residuals. The results show that LGFs from PREMTEA and PREMCRU perform well in further promoting scatter reduction for ∼72%, ∼56%, and ∼85% of stations for the Up, East and North components, respectively. The improvements for the North components are significant (up to 3.6%). In particular, stations in the east coastal areas of North America and the west edge of Greenland exhibit further promoting scatter reduction for the East components (up to ∼2.5%), while those located in west coastline of North America show better performance for the North components. Nevertheless, there are significant anomalies in northern Europe for PREMCRU, the mutation margin of which should be carefully considered when using a resolution higher than 1°. In the area around station MORP (358.31°W, 55.21°N, sited at coastline of Britain), we suggest using PREMTEA model.

General Exact Schemes for Second-Order Linear Differential Equations Using the Concept of Local Green Functions

In this paper, we introduce a special system of linear equations with a symmetric, tridiagonal matrix, whose solution vector contains the values of the analytical solution of the original ordinary differential equation (ODE) in grid points. Further, we present the derivation of an exact scheme for an arbitrary mesh grid and prove that its application can completely avoid other errors in discretization and numerical methods. The presented method is constructed on the basis of special local green functions, whose special properties provide the possibility to invert the differential operator of the ODE. Thus, the newly obtained results provide a general, exact solution method for the second-order ODE, which is also effective for obtaining the arbitrary grid, Dirichlet, and/or Neumann boundary conditions. Both the results obtained and the short case study confirm that the use of the exact scheme is efficient and straightforward even for ODEs with discontinuity functions.

Commensurate and spiral magnetic order in the doped two-dimensional Hubbard model: Dynamical mean-field theory analysis

We develop a dynamical mean-field theory approach for the spiral magnetic order, changing to a local coordinate frame with preferable spin alignment along the $z$-axis, which can be considered with the impurity solvers treating the spin diagonal local Green's function. We furthermore solve the Bethe-Salpeter equations for nonuniform dynamic magnetic susceptibilities in the local coordinate frame. We apply this approach to describe the evolution of magnetic order with doping in the $t-t'$ Hubbard model with $t'=0.15$, which is appropriate for the description of the doped La$_2$CuO$_4$ high-temperature superconductor. We find that with doping the antiferromagnetic order changes to the $(Q,\pi)$ incommensurate one, and then to the paramagnetic phase. The spectral weight at the Fermi level is suppressed near half filling and continuously increases with doping. The dispersion of holes in the antiferromagnetic phase shows qualitative agreement with the results of the $t$-$J$ model consideration. In the incommensurate phase we find two branches of hole dispersions, one of which crosses the Fermi level. The resulting Fermi surface forms hole pockets. We also consider the dispersion of the magnetic excitations, obtained from the non-local dynamic magnetic susceptibilities. The transverse spin excitations are gapless, fulfilling the Goldstone theorem; in contrast to the mean-field approach the obtained magnetic state is found to be stable. The longitudinal excitations are characterized by a small gap, showing the rigidity of the spin excitations. For realistic hopping and interaction parameters we reproduce the experimentally measured spin-wave dispersion of La$_2$CuO$_4$.

How electrons Coulomb repulsion changes graphene band structure

Base on effective medium theory we introduce a multi sites method for calculation of realistic energy bands of strongly correlated systems. We found due to approximated self energy, the density of states that obtained directly by calculated local Green function does not reflects system energy bands truly. By using this method we investigated how electrons repulsion renormalizes graphene bands. Graphene realistic bands calculated in both the dynamical mean field theory (DMFT) and four sites beyond super cell approximation for different repulsions. Our calculated interacting graphene bands illustrate a semi metal to a Mott insulator anti ferromagnetic phase transition at repulsions u = 2.2 t and u = 0.6 t for DMFT and four sites beyond super cell approximation respectively. These values are much less than finite size quantum Monte Carlo calculation prediction. We showed that the graphene bands are very sensitive to electrons repulsions and this phase transition happens at low repulsions in comparison to graphene band width.

Thermalization of many many-body interacting Sachdev-Ye-Kitaev models

We investigate the non-equilibrium dynamics of complex Sachdev-Ye-Kitaev (SYK) models in the $q\rightarrow\infty$ limit, where $q/2$ denotes the order of the random Dirac fermion interaction. We extend previous results by Eberlein et al. [Phys. Rev. B 96, 205123 (2017)] to show that a single SYK $q\rightarrow\infty$ Hamiltonian for $t\geq 0$ is a perfect thermalizer in the sense that the local Green's function is instantaneously thermal. The only memories of the quantum state for $t<0$ are its charge density and its energy density at $t=0$. Our result is valid for all quantum states amenable to a~$1/q$-expansion, which are generated from an equilibrium SYK state in the asymptotic past and acted upon by an arbitrary combination of time-dependent SYK Hamiltonians for $t<0$. Importantly, this implies that a single SYK $q\rightarrow\infty$ Hamiltonian is a perfect thermalizer even for non-equilibrium states generated in this manner.

Self-energy method for time-dependent spectral functions of the Anderson impurity model within the time-dependent numerical renormalization group approach

The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation of motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time-evolution of spectral features at the different characteristic time-scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.

Accelerated impurity solver for DMFT and its diagrammatic extensions

We present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration. Program summaryProgram Title: ComCTQMCCPC Library link to program files:https://doi.org/10.17632/x2gzgm8njh.1Licensing provisions: GPLv3Programming language: C++/CUDANature of problem: In dynamical mean-field theory (DMFT), the computational bottleneck is the repeated solution of a quantum impurity problem [1]. The continuous-time quantum Monte-Carlo (CTQMC) algorithm has emerged as one of the most efficient methods for solving multiorbital impurity problems at moderate-to-high temperatures [2]. However, the low-temperature regime remains inaccessible, particularly for f-shell systems, and the measurement of two-particle correlation functions on an impurity adds a substantial computational burden. The bottleneck of the CTQMC solver is itself the computation of the local trace which includes the multiplication of many moderate-to-large sized matrices. The efficient solution of the impurity, measurement of the two-particle correlation functions, and acceleration of the trace computation are therefore critical.Solution method: ComCTQMC uses the hybridisation expansion of the impurity action to explore partition space [3]. It uses the worm algorithm [4] to explore the union of the partition space with observables spaces, e.g., the two-particle correlation functions. It uses improved estimators to more accurately measure the one- and two-particle Green's functions [5]. Identical impurities are solved across all MPI ranks (for ideal weak scaling) and the trace computations of these impurities are distributed to and accelerated by GPUs (when available). The lazy-trace algorithm [6] is used to further reduce the burden of the local trace calculation.Additional comments including restrictions and unusual features: ComCTQMC solves nearly arbitrary impurities, including those with complex valued and time-dependent interactions. However, there are two restrictions: (1) The retarded part of the interaction is described by a set of bilinears (a paired creation and annihilation operator), and these bilinears must commute with the local Hamiltonian and have real quantum numbers; (2) If a local Green's function vanishes, then the corresponding hybridisation function also vanishes.

Two-dimensional disordered Mott metal-insulator transition

We studied several aspects of the Mott metal-insulator transition in the disordered case. The model on which we based our analysis is the disordered Hubbard model, which is the simplest model capable of capturing the Mott metal-insulator transition. We investigated this model through the Statistical Dynamical Mean-Field Theory (statDMFT). This theory is a natural extension of the Dynamical Mean-Field Theory (DMFT), which has been used with relative success in the last several years with the purpose of describing the Mott transition in the clean case. As is the case for the latter theory, the statDMFT incorporates the electronic correlation effects only in their local manifestations. Disorder, on the other hand, is treated in such a way as to incorporate Anderson localization effects. With this technique, we analyzed the disordered two-dimensional Mott transition, using Quantum Monte Carlo to solve the associated single-impurity problems. We found spinodal lines at which the metal and insulator cease to be meta-stable. We also studied spatial fluctuations of local quantities, such as the self-energy and the local Green's function, and showed the appearance of metallic regions within the insulator and vice-versa. We carried out an analysis of finite-size effects and showed that, in agreement with the theorems of Imry and Ma, the first-order transition is smeared in the thermodynamic limit. We analyzed transport properties by means of a mapping to a random classical resistor network and calculated both the average current and its distribution across the metal-insulator transition.

Non-Hermitian Boundary Modes and Topology.

We consider conditions for the existence of boundary modes in non-Hermitian systems with edges of arbitrary codimension. Through a universal formulation of formation criteria for boundary modes in terms of local Green's functions, we outline a generic perspective on the appearance of such modes and generate corresponding dispersion relations. In the process, we explain the skin effect in both topological and nontopological systems, exhaustively generalizing bulk-boundary correspondence to different types of non-Hermitian gap conditions, a prominent distinguishing feature of such systems. Indeed, we expose a direct relation between the presence of a point gap invariant and the appearance of skin modes when this gap is trivialized by an edge. This correspondence is established via a doubled Green's function, inspired by doubled Hamiltonian methods used to classify Floquet and, more recently, non-Hermitian topological phases. Our work constitutes a general tool, as well as a unifying perspective for this rapidly evolving field. Indeed, as a concrete application we find that our method can expose novel non-Hermitian topological regimes beyond the reach of previous methods.

Locally self-consistent embedding approach for disordered electronic systems

We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embeded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The present work opens the path towards the development of a typical medium embedding scheme for the $O(N)$ multiple scattering methods.

Continuous-time quantum Monte Carlo solver for dynamical mean field theory in the compact Legendre representation

Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure codes involve solving a quantum impurity model with a Continuous-Time Quantum Monte Carlo (CT-QMC) solver. The main advantage of CT-QMC is that, unlike standard quantum Monte Carlo approaches, it is able to generate the local Green's functions of the correlated system on an arbitrarily fine imaginary time grid, and is free of any systematic errors. In this work, we extend a hybrid QMC solver proposed by Khatami et al. and Rost et al. to a multi-orbital context. This has the advantage of enabling impurity solver QMC calculations to scale linearly with inverse temperature and permit its application to d and f band materials. In addition, we present a novel Green's function processing scheme which generates accurate quasi-continuous imaginary time solutions of the impurity problem which overcome errors inherent to standard QMC approaches. This solver and processing scheme are incorporated into a full DFT+DMFT calculation using the CASTEP DFT code. Benchmark calculations for strontium vanadate properties are presented.

The enriched modified local green's function method applied to elasto static problems

The Modified Local Green's Function Method (MLGFM) has been applied to solve a large number of solid mechanics problems. It employs the finite element method (FEM) as an auxiliary tool to automatically develop the Green's functions projections (GFp) without knowing the fundamental solutions using conventional Lagrange shape functions to approximate the solution space. Also, improvements have been made in Finite Element Methods aiming to develop approximate solution capabilities of given problems by enriching their solution spaces. A good example of that is the hierarchical finite element approach. In this paper, the Modified Local Green's Function Method is enriched using a hierarchical approach based on Lobatto shape functions. Some standard set of elasto static problems are employed and compared with the MLFGM, classic FEM and analytical solutions.

Theoretical study of the dependence of single impurity Anderson model on various parameters within distributional exact diagonalization method

Single impurity Anderson model describes a system consisting of non-interacting conduction electrons coupled with a localized orbital having strongly interacting electrons at a particular site. This model has been proven successful to explain the phenomenon of metal-insulator transition through Anderson localization. Despite the well-understood behaviors of the model, little has been explored theoretically on how the model properties gradually evolve as functions of hybridization parameter, interaction energy, impurity concentration, and temperature. Here, we propose to do a theoretical study on those aspects of a single impurity Anderson model using the distributional exact diagonalization method. We solve the model Hamiltonian by randomly generating sampling distribution of some conducting electron energy levels with various number of occupying electrons. The resulting eigenvalues and eigenstates are then used to define the local single-particle Green function for each sampled electron energy distribution using Lehmann representation. Later, we extract the corresponding self-energy of each distribution, then average over all the distributions and construct the local Green function of the system to calculate the density of states. We repeat this procedure for various values of those controllable parameters, and discuss our results in connection with the criteria of the occurrence of metal-insulator transition in this system.

Atom-light interactions in quasi-one-dimensional nanostructures: A Green's-function perspective

Based on a formalism that describes atom-light interactions in terms of the classical electromagnetic Green's function, we study the optical response of atoms and other quantum emitters coupled to one-dimensional photonic structures, such as cavities, waveguides, and photonic crystals. We demonstrate a clear mapping between the transmission spectra and the local Green's function that allows to identify signatures of dispersive and dissipative interactions between atoms. We also demonstrate the applicability of our analysis to problems involving three-level atoms, such as electromagnetically induced transparency. Finally we examine recent experiments, and anticipate future observations of atom-atom interactions in photonic bandgaps.

Nonstationary Stokes System in Cylindrical Domains Under Boundary Slip Conditions

Existence and uniqueness of solutions to the nonstationary Stokes system in a cylindrical domain \({\Omega\subset\mathbb{R}^3}\) and under boundary slip conditions are proved in anisotropic Sobolev spaces. Assuming that the external force belong to \({L_r(\Omega\times(0,T))}\) and initial velocity to \({W_r^{2-2/r}(\Omega)}\) there exists a solution such that velocity belongs to \({W_r^{2,1}(\Omega\times(0,T))}\) and gradient of pressure to \({L_r(\Omega\times(0,T))}\), \({r\in(1,\infty)}\), \({T > 0}\). Thanks to the slip boundary conditions and a partition of unity the Stokes system is transformed to the Poisson equation for pressure and the heat equation for velocity. The existence of solutions to these equations is proved by applying local considerations. In this case we have to consider neighborhoods near the edges which by local mapping can be transformed to dihedral angle \({\pi/2}\). Hence solvability of the problem bases on construction local Green functions (near an interior point, near a point of a smooth part of the boundary, near a point of the edge) and their appropriate estimates. The technique presented in this paper can also work in other functional spaces: Sobolev-Slobodetskii, Besov, Nikolskii, Holder and so on.

Finite temperature magnetic properties of small Fe chains and clusters on Pt(111)

The magnetic properties of Fe chains and clusters on Pt(111) are investigated in the framework of a functional-integral theory of itinerant magnetism. The considered nanostructures show a ferromagnetic (FM) ground state with nearly saturated Fe local magnetic moments ${\ensuremath{\mu}}_{\text{Fe}}^{0}\ensuremath{\simeq}3.15{\ensuremath{\mu}}_{\text{B}}$. In addition, small moments ${\ensuremath{\mu}}_{\text{Pt}}^{0}\ensuremath{\simeq}0.1--0.3{\ensuremath{\mu}}_{\text{B}}$ are induced at the Pt substrate, which depend sensitively on the number of Fe atoms in their nearest-neighbor (NN) shell. The spin-fluctuation (SF) energies $\mathrm{\ensuremath{\Delta}}{F}_{l}(\ensuremath{\xi})$ at the different atoms $l$ are calculated as a function of the local exchange fields ${\ensuremath{\xi}}_{l}$, by using a real-space recursive expansion of the local Green's functions. Results for the temperature dependence of the average magnetization per atom ${\overline{\ensuremath{\mu}}}_{N}$, local magnetic moments ${\ensuremath{\mu}}_{l}$, and spin correlation functions ${\ensuremath{\gamma}}_{lk}$ are derived. At the Fe atoms the dominant magnetic excitations are fluctuations of the local-moment orientations. The spin-flip energies $\mathrm{\ensuremath{\Delta}}{F}_{l}(\ensuremath{\xi})$ in the deposited Fe clusters are found to be about $50%$ smaller than in free-standing clusters of comparable size. This results in flatter SF-energy landscapes and in a weaker stability of the FM order at $Tg0$. The effective exchange interactions between the Fe local moments, which are derived from the electronic calculations, reveal competing FM and antiferromagnetic couplings at different distances. In contrast to Fe, the main spin excitations at the Pt atoms are fluctuations of the size of the induced local magnetic moments. The interplay between the different types of spin excitations and their effect on the temperature-dependent magnetic properties is discussed.

The method of polarized traces for the 2D Helmholtz equation

We present a solver for the 2D high-frequency Helmholtz equation in heterogeneous acoustic media, with online parallel complexity that scales optimally as O ( N L ) , where N is the number of volume unknowns, and L is the number of processors, as long as L grows at most like a small fractional power of N . The solver decomposes the domain into layers, and uses transmission conditions in boundary integral form to explicitly define “polarized traces”, i.e., up- and down-going waves sampled at interfaces. Local direct solvers are used in each layer to precompute traces of local Green's functions in an embarrassingly parallel way (the offline part), and incomplete Green's formulas are used to propagate interface data in a sweeping fashion, as a preconditioner inside a GMRES loop (the online part). Adaptive low-rank partitioning of the integral kernels is used to speed up their application to interface data. The method uses second-order finite differences. The complexity scalings are empirical but motivated by an analysis of ranks of off-diagonal blocks of oscillatory integrals. They continue to hold in the context of standard geophysical community models such as BP and Marmousi 2, where convergence occurs in 5 to 10 GMRES iterations. While the parallelism in this paper stems from decomposing the domain, we do not explore the alternative of parallelizing the systems solves with distributed linear algebra routines.

The importance of electron correlation in graphene and hydrogenated graphene

Local density approximation (LDA) and Green function effective Coulomb (GW) calculations are performed to investigate the effect of electronic correlations on the electronic properties of both graphene and graphane. The size of band gap in graphane increases from 3.7 eV in LDA to 4.9 eV in GW approximation. By calculating maximally localized Wannier wave functions, we evaluate the necessary integrals to get the Hubbard U and the exchange J interaction from first principles for both graphene and graphane. Our ab-initio estimates indicate that in the case of graphene, in addition to the hopping amplitude t ∼ 2.8 eV giving rise to the Dirac nature of low lying excitations, the Hubbard U value of ∼8.7 eV gives rise to a super-exchange strength of J AFM ∼ 3.5 eV. This value dominates over the direct (ferromagnetic) exchange value of J FM ∼ 1.6 eV. This brings substantial Mott-Heisenberg aspects into the problem of graphene. Moreover, similarly large values of the Hubbard and super-exchange strength in graphane suggests that the nature of gap in graphane has substantial Mott character.

An accurate solution of elastodynamic problems by numerical local Green's functions

Green's function based methodologies for elastodynamics in both time and frequency domains, which can be either numerical or analytical, appear in many branches of physics and engineering. Thus, the development of exact expressions for Green's functions is of great importance. Unfortunately, such expressions are known only for relatively few kinds of geometry, medium and boundary conditions. In this way, due to the difficulty in finding exact Green's functions, specially in the time domain, the present paper presents a solution of the transient elastodynamic equations by a time-stepping technique based on the Explicit Green's Approach method written in terms of the Green's and Step response functions, both being computed numerically by the finite element method. The major feature is the computation of these functions separately by the central difference time integration scheme and locally owing to the principle of causality. More precisely, Green's functions are computed only at t = Δt adopting two time substeps while Step response functions are computed directly without substeps. The proposed time-stepping method shows to be quite accurate with distinct numerical properties not presented in the standard central difference scheme as addressed in the numerical example.

Functional renormalization-group approaches, one-particle (irreducible) reducible with respect to local Green’s functions, with dynamical mean-field theory as a starting point

We consider formulations of the functional renormaliztion-group flow for correlated electronic systems, having the dynamical mean-field theory as a starting point. We classify the corresponding renormalization-group schemes into those neglecting the one-particle irreducible (with respect to the local Green functions) six-point vertices and neglecting one-particle reducible six-point vertices. The former class is represented by the recently introduced DMF$^{2}$RG approach [Phys. Rev. Lett. 112, 196402 (2014)], but also by the scale-dependent generalization of the one-particle irreducible (with respect to local Green functions, 1PI-LGF) representation of the generating functional [Phys. Rev. B 88, 115112 (2013)]. The second class is represented by the fRG flow within the dual fermion (DF) approach [Phys. Rev. B 77, 033101 (2008); ArXiv 1411.1342]. We compare formulations of fRG approach in each of these cases and suggest their further application to study 2D systems within the Hubbard model.