Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Characteristic analysis of scattering field in two-layer media by Green's function

The problem of three-dimensional(3D) acoustic scattering in a complex medium has aroused considerable interest of researchers for many years. An ultrasonic scattered field calculating technique is proposed to study the scattering echo from strongly scattered materials in a two-layer medium in this work. Firstly, with the high frequency stationary phase method,the Green's function of two-layer fluid media is derived. And then based on the idea of integral equation discretization,the Green's function method is extended to two-layer fluid media to derive the scattering field expression of defects in a complex medium. With this method, the scattering field of 3D defect in a two-layer medium is calculated and the characteristics of received echoes are studied. The results show that this method is able to solve the scattering P wave field of 3D defect with arbitrary shape at any scattering intensity in two-layer media. Considering the circumstance of waterimmersion ultrasonic non-destructive test(NDT), the scattering sound field characteristics of different types of defects are analyzed by simulation, which will help to optimize the detection scheme and corresponding imaging method in practice so as to improve the detection quality.

Green's functions of two-dimensional piezoelectric quasicrystal in half-space and bimaterials

In this paper,we obtain Green’s functions of two-dimensional(2D)piezoelectric quasicrystal(PQC)in half-space and bimaterials.Based on the elastic theory of QCs,the Stroh formalism is used to derive the general solutions of displacements and stresses.Then,we obtain the analytical solutions of half-space and bimaterial Green’s functions.Besides,the interfacial Green’s function for bimaterials is also obtained in the analytical form.Before numerical studies,a comparative study is carried out to validate the present solutions.Typical numerical examples are performed to investigate the effects of multi-physics loadings such as the line force,the line dislocation,the line charge,and the phason line force.As a result,the coupling effect among the phonon field,the phason field,and the electric field is prominent,and the butterfly-shaped contours are characteristic in 2D PQCs.In addition,the changes of material parameters cause variations in physical quantities to a certain degree.

GREEN'S FUNCTION AND THE POINTWISE BEHAVIORS OF THE VLASOV-POISSON-FOKKER-PLANCK SYSTEM

The pointwise space-time behaviors of the Green’s function and the global solution to the Vlasov-Poisson-Fokker-Planck(VPFP)system in three dimensional space are studied in this paper.It is shown that the Green’s function consists of the diffusion waves decaying exponentially in time but algebraically in space,and the singular kinetic waves which become smooth for all(t,x,v)when t>0.Furthermore,we establish the pointwise space-time behaviors of the global solution to the nonlinear VPFP system when the initial data is not necessarily smooth in terms of the Green’s function.

Analysis of a Cavity Used for Medical Purposes with the Dyadic Green's Functions and the Moment method

The structure of a microwave radiator used for medical purposes is described. The dyadic Green's function and the method are used to analyze this Kind of multimode rectangular medium-filled cavity. The distribution of electromagnetic field intensity and the power density,as well as the temperature effect in the biological sample load are obtained.OPtimization of the size of cavity and the position of the input aperture have been performed with the computer to optimize the uniformity or microwave effect and the input VSWR.Necessary experiments were performed to compare the data obtained with theoretical analysis.

Dynamic stiffness matrix of a poroelastic multi-layered site and its Green's functions

Few studies of wave propagation in layered saturated soils have been reported in the literature.In this paper,a general solution of the equation of wave motion in saturated soils,based on one kind of practical Blot's equation, was deduced by introducing wave potentials.Then exact dynamic-stiffness matrices for a poroelastic soil layer and half- space were derived,which extended Wolf's theory for an elastic layered site to the case of poroelasticity,thus resolving a fundamental problem in the field of wave propagation and soil-structure interaction in a poroelastic layered soil site.By using the integral transform method,Green's functions of horizontal and vertical uniformly distributed loads in a poroelastic layered soil site were given.Finally,the theory was verified by numerical examples and dynamic responses by comparing three different soil sites.This study has the following advantages:all parameters in the dynamic-stiffness matrices have explicitly physical meanings and the thickness of the sub-layers does not affect the precision of the calculation which is very convenient for engineering applications.The present theory can degenerate into Wolf's theory and yields numerical results approaching those for an ideal elastic layered site when porosity tends to zero.

Solutions of Green's function for Lamb's problem of a two-phase saturated medium

The solutions of Green’s function are significant for simplification of problem on a two-phase saturated medium.Using transformation of axisymmetric cylindrical coordinate and Sommerfeld’s integral,superposition of the influence field on a free surface,authors obtained the solutions of a two-phase saturated medium subjected to a concentrated force on the semi-space.

Singularity-free Green's function for EM sources embedded in a stratified medium

We present a method to unify the calculation of Green＇s functions for an electromagnetic（EM） transmitting source embedded in a homogeneous stratified medium.A virtual interface parallel to layer interfaces is introduced through the source location.The potentials for Green＇s function are derived by decomposing the partial wave solutions to Helmholtz＇s equations into upward and downward within boundaries.The amplitudes of the potentials in each stratum are obtained recursively from the initial amplitudes at the source level.The initial amplitudes are derived by coupling with the transmitting sources and following the discontinuity of the tangential electric and magnetic fields at the source interface.Only the initial terms are related to the transmitting sources and thus need to be modified for different transmitters,whereas the kernel connected with the stratified media stays unchanged.Hence,the present method can be easily applied to EM transmitting sources with little modification.The application of the proposed method to the marine controlled-source electromagnetic method（MCSEM） demonstrates its simplicity and flexibility.

Formulation of Green's Function in Solving Schroedinger Equation forBipartite System with Kinetic Coupling Gained by Virtue of Entangled States

Using the entangled state representation we present a formulation of Green'sfunction in solving Schrodinger equation for bipartite system with kinetic coupling.

GREEN'S FUNCTIONS FOR 2D PROBLEMS OF ANISOTROPIC PIEZOELECTRIC MATERIAL WITH A STRIP REGION

By using Stroh's formalism and the conformal mapping technique,we derive the simple ex- plicit elastic fields of a generalized line dislocation and a generalized line force in a general anisotropic piezo- electric strip with fixed surfaces,which are two fixed conductor electrodes.The solutions obtained are usually considered as Green's functions which play important roles in the boundary element methods.The Coulomb forces of the distributed charges along the region boundaries on the line charge q at z^0 are analysed in detail. The results are valid not only for plane and antiplane problems but also for the coupled problems between in- plane and outplane deformations.

GREEN'S FUNCTIONS OF INTERNAL ELECTRODES BETWEEN TWO DISSIMILAR PIEZOELECTRIC MEDIA

The generalized 2-D problem of a half-infinite interfacial electrode layer between two arbitrary piezoelectric half-spaces is studied. Based on the Stroh formalism, exact expressions for the (Green's) functions of a line force, a line charge and a line electric dipole applied at an arbitrary point near the electrode edge,were presented, respectively. The corresponding solutions for the intensity factors of fields were also obtained in an explicit form. These results can be used as the foundational solutions in boundary element method (BEM) to solve more complicated fracture problems of piezoelectric composites.

GREEN'S FUNCTIONS FOR A 2D ANISOTROPIC MEDIUM WITH A HYPERBOLIC BOUNDARY

By using Stroh's formalism and the conformal mapping technique,this paper derives simple exphcit Green's functions of a piezoelectric anisotropic body with a free or fixed hyperbolic boundary.The corresponding elastic fields in the medium are obtained,too.In particular,degenerated solutions of an ex- ternal crack from those of a hyperbolic problem are analysed in detail.Then the singular stress fields and the fracture mechanics parameters are found.The solutions obtained are valid not only for plane and antiplane problems but also for the coupled ones between inplane and outplane deformations.

Complex fitting 3D closed-form Green's function and its application for silicon RF IC's

An approximate three-dimensional closed-form Green's function with the type of exponential function is derived over a lossy multilayered substrate by means of the Fourier transforms and a novel complex fitting approach. This Green's function is used to extract the capacitance matrix for an arbitrary three-dimensional arrangement of conductors located anywhere in the silicon IC substrate. Using this technique, the substrate loss in silicon integrated circuits can be analyzed. An example of inductor modeling is presented to show that the technique is quite effective.

Green's function Monte Carlo method combined with restricted Boltzmann machine approach to the frustrated J_(1)–J_(2)Heisenberg model

Restricted Boltzmann machine(RBM)has been proposed as a powerful variational ansatz to represent the ground state of a given quantum many-body system.On the other hand,as a shallow neural network,it is found that the RBM is still hardly able to capture the characteristics of systems with large sizes or complicated interactions.In order to find a way out of the dilemma,here,we propose to adopt the Green's function Monte Carlo(GFMC)method for which the RBM is used as a guiding wave function.To demonstrate the implementation and effectiveness of the proposal,we have applied the proposal to study the frustrated J_(1)-J_(2)Heisenberg model on a square lattice,which is considered as a typical model with sign problem for quantum Monte Carlo simulations.The calculation results demonstrate that the GFMC method can significantly further reduce the relative error of the ground-state energy on the basis of the RBM variational results.This encourages to combine the GFMC method with other neural networks like convolutional neural networks for dealing with more models with sign problem in the future.

ELECTRO-ELASTIC GREEN'S FUNCTIONS FOR APIEZOELECTRIC HALF-SPACE ANDTHEIR APPLICATION

In this paper, as is studied are the electro-elastic solutions for a piezoelectric halfspace subjected Io a line force, a line charge and a line dislocation, i. e.. Green sfunclions on the basis of Stroh formalism and the concept of analytical continuation,explicit expressions for Green's functions are derived. As a direct application of theresults obtained, an infinite piezoelectric solid containing a semi-infinite crack isexammed. Attention iffocused on the stress and electric displacement fields of a cracktip. The stress and electric displacement intensity .factors are given explicitly.

纳米分子器件量子传导中的Green's Function模型

将纳米分子器件的电极和分子本体作为一个系统,考虑到入射电子在原子电极和分子本体中的传导,在电极与分子之间界面上的透射的量子状态,在满足Fisher-Lee关系式的基础上,一个新型的Green’sFunction被设计出来。这一理论模型把三个区域上的不同量子状态完整地表达在一个方程式里,符合物理学基本原理,可以系统地用来研究纳米分子器件的量子传导特性。

The Green's function of the harmonic horizontal force applied at the interior of the saturated half-space soil

By using integral transform methods, the Green(s functions of horizontal harmonic force applied at the interior of the saturated half-space soil are obtained in the paper. The general solutions of the Biot dynamic equations in frequency domain are established through the use of Hankel integral transforms technique. Utilizing the above- mentioned general solutions, and the boundary conditions of the surface of the half-space and the continuous conditions at the plane of the horizontal force, the solutions of the boundary value problem can be determined. By the numerical inverse Hankel transforms method, the Green(s functions of the harmonic horizontal force are obtainable. The degenerate case of the results deduced from this paper agrees well with the known results. Two numerical examples are given in the paper.

Lattice Green's Function for Infinite Square Lattice in the Second Nearest-Neighbour Interaction Approximation

In dealing with the square lattice model,we replace the traditionally needed Born-Von Karmann periodic boundary condition with additional Hamiltonian terms to make up a ring lattice.In doing so,the lattice Green's function of an infinite square lattice in the second nearest-neighbour interaction approximation can be derived by means of the matrix Green's function method.It is shown that the density of states may change when the second nearest-neighbour interaction is turned on.

Green's function of multi-layered poroelastic half-space for models of ground vibration due to railway traffic

This study proposes a Green＇s function, an essential representation of water-saturated ground under moving excitation, to simulate ground borne vibration from trains. First, general solutions to the governing equations of poroelastic medium are derived by means of integral transform. Secondly, the transmission and reflection matrix approach is used to formulate the relationship between displacement and stress of the stratified ground, which results in the matrix of the Green＇s function. Then the Green＇s function is combined into a train-track-ground model, and is verified by typical examples and a field test. Additional simulations show that the computed ground vibration attenuates faster in the immediate vicinity of the track than in the surrounding area. The wavelength of wheel-rail unevenness has a notable effect on computed displacement and pore pressure. The variation of vibration intensity with the depth of ground is significantly influenced by the layering of the strata soil. When the train speed is equal to the velocity of the Rayleigh wave, the Mach cone appears in the simulated wave field. The proposed Green＇s function is an appropriate representation for a layered ground with shallow ground water table, and will be helpful to understand the dynamic responses of the ground to complicated moving excitation.

Green's functions for uniformly distributed loads acting on an inclined line in a poroelastic layered site

Based on one type of practical Biot＇s equation and the dynamic-stiffness matrices ofa poroelastic soil layer and half-space, Green＇s functions were derived for unitformly distributed loads acting on an inclined line in a poroelastie layered site. This analysis overcomes significant problems in wave scattering due to local soil conditions and dynamic soil-structure interaction. The Green＇s functions can be reduced to the case of an elastic layered site developed by Wolf in 1985. Parametric studies are then carried out through two example problems.