Controllable precision of the projective truncation approximation for Green's functions

Recently, we developed the projective truncation approximation for the equation of motion of two-time Green's functions(Fan et al., Phys. Rev. B 97, 165140(2018)). In that approximation, the precision of results depends on the selection of operator basis. Here, for three successively larger operator bases, we calculate the local static averages and the impurity density of states of the single-band Anderson impurity model. The results converge systematically towards those of numerical renormalization group as the basis size is enlarged. We also propose a quantitative gauge of the truncation error within this method and demonstrate its usefulness using the Hubbard-I basis. We thus confirm that the projective truncation approximation is a method of controllable precision for quantum many-body systems.     

Wild's solution of the nonlinear Boltzmann equation

The relaxation to equilibrium of a spatially uniform pseudo-Maxwellian gas is considered. A modified Wild expansion is defined for solving the nonlinear Boltzmann equation. The positivity and asymptotic conditions, as well as the conservation rules, are maintained at each truncation order. Some particular examples are evaluated. The comparison with exact solutions illustrates the very fast convergence of this method.     

Eliminating the modal truncation problem encountered in frequency responses of viscoelastic systems

Increasing the number of degrees of freedom used in finite element analysis for mechanical and structural systems with viscoelastic damping, the need to consider the modal truncation problem of viscoelastic systems is more than ever before. The higher modes may be unnecessary to obtain in dynamic analysis for engineering applications. For viscoelastic systems, the modal truncation problem may be more frequently encountered since the nonviscous modes are difficult or even impossible to be found accurately even if a small-scaled problem is considered for some eigensolution methods. This study aims at eliminating the influence of the higher modes on the frequency responses of viscoelastically damped systems. A method is presented by making the equilibrium equations of motion into a subspace equation spanned in terms of the columns of a projection basis obtained by considering the use of the contribution of the lower modes and the first two terms of the Neumann expansion of the contribution of the unavailable modes. Finally, three example studies are provided to illustrate the effectiveness of the derived results. It is shown that the proposed method can reduce the modal truncation error significantly.     

On the determination of energy eigenvalues and coupling strengths using duality

The Shifman-Vainshtein-Zakharov method of determining the eigenvalues and coupling strengths, from the operator product expansion, for the current correlation functions is studied in the nonrelativistic context, using the semiclassical expansion. The relationship between the low-lying eigenvalues, and the leading corrections to the imaginary-time Green function is elucidated by comparing systems which have almost identical spectra. In the case of an anharmonic oscillator it is found that with the procedure stated in the paper, that inclusion of more terms to the asymptotic expansion does not show any simple trend towards convergence to the exact values. Generalization to higher partial waves is given. In particular for the P-level of the oscillator, the procedure gives poorer results than for the S-level, although the ratio of the two comes out much better.     

Differential conservation laws in nonrelativistic quantum mechanics

Differential conservation laws for quantum mechanical operator fields are studied from a) some general point of view and b) to find the particle, momentum and energy conservation law, if the Hamiltonian isnot local as usually assumed. Concerning (b): If the interaction in a many body system is nonlocal, the particle current operator in the continuity equation has to be redefined. Physical properties of the interaction current are discussed. Similar nonlocal effects must be taken care of in the stress and energy current operator. Concerning (a): Besides the mentioned conservation laws there are arbitrary many other ones. In fact, for each arbitrary field a class of corresponding currents exists and vice versa, which together are related by a differential conservation law. Some physical aspects for defining current operators are given and discussed.     

Variational method for lattice systems: General formalism and application to the two-dimensional Ising model in an external field

A simple variational approach to the eigenvalue problem of the transfer operator is proposed. After reducing the transfer operator according to the symmetries of the Hamiltonian, the leading eigenvalues of the irreducible blocks can be evaluated by elementary variational principles. Hence the thermodynamics and a large class of correlation functions of lattice systems can be calculated. Following a natural truncation scheme the results can be improved in a systematic way. The high accuracy and the convergence of the method is demonstrated by two-dimensional Ising model. As a first application, the thermodynamics of the two-dimensional Ising ferro-and antiferromagnet in an external field is studied. We show how the same method can be used to obtain zero-temperature properties of interacting quantum lattice systems.     

Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model

The influence of electron correlation on the electrostatic interaction between closed shell molecules is studied using the relaxed electron densities of the coupled cluster singles and doubles (CCSD) model. The corresponding CCSD one-electron density matrices are efficiently computed without full four-index transformation by employing the generalized exchange and Coulomb operator technique. Using several representative van der Waals and hydrogen bonded complexes it was found that in most cases the convergence of the M?ller-Plesset expansion of the electrostatic energy, restricted to single, double and quadruple excitations, is satisfactory and the fourth-order triple excitation term is more important than the sum of the fifth- and higher-order contributions from CCSD theory. The importance of the CCSD correlation correction to the electrostatic energy was gauged by comparison of the total interaction energy computed by symmetry-adapted perturbation theory (SAPT) and by the super-molecular CCSD(T) approach (coupled cluster singles and doubles model with a non-iterative inclusion of triple excitations). Except for the CO and N₂ dimers, very good agreement between the two sets of results is observed. For the difficult case of the CO dimer the difference between the SAPT and CCSD(T) results can be explained by the truncation of the SAPT expansion for the dispersion energy at second order in the intramonomer correlation operator.     

Epsilon expansion for multicritical fixed points and exact renormalisation group equations

The Polchinski version of the exact renormalisation group equations is applied to multicritical fixed points, which are present for dimensions between two and four, for scalar theories using both the local potential approximation and its extension, the derivative expansion. The results are compared with the epsilon expansion by showing that the nonlinear differential equations may be linearised at each multicritical point and the epsilon expansion treated as a perturbative expansion. The results for critical exponents are compared with corresponding epsilon expansion results from standard perturbation theory. The results provide a test for the validity of the local potential approximation and also the derivative expansion. An alternative truncation of the exact RG equation leads to equations which are similar to those found in the derivative expansion but which gives correct results for critical exponents to order ε and also for the field anomalous dimension to order ε². An exact marginal operator for the full RG equations is also constructed.     

希尔伯特空间中的概率流和概率守恒

实空间中的概率流概念和概率守恒定理被推广到希尔伯特(Hilbert)状态空间,从而得到了概率流算符的通式.应用一般形式的概率流算符公式,还导出了紧束缚模型中单电子和互作用多电子系统的概率流算符,并以异常简单的方式证明了反射-透射流归一化条件 关键词： 希尔伯特空间 概率流算符 紧束缚模型     

Calculation of transitions in intense laserfields with the Magnus expansion

For bound quantum systems in presence of strong long wavelength electromagnetic fields the time evolution operator is calculated by application of the Magnus expansion in the interaction picture. We find that the first two orders of the Magnus expansion of the interaction picture time evolution operator contain both the momentum-translation transform of H.R. Reiss and terms which give rise to a non-static Stark-effect.     

同位旋非对称核物质性质与扩展的BHF方法(III)HVH定理与费米能量

在扩展的同位旋相关的Brueckner—Hartree—Fock理论框架内,在整个同位旋自由度范围内研究了质量算子的空穴线展开中不同等级近似下非对称核物质中Hugenholtz—Van Hove定理的满足程度,并计算了中子和质子的费米能量.结果表明为了使Hugenholtz-Van Hove定理达到令人满意的满足程度,需要同时考虑质量算子中的重排贡献和重正修正,从而指出了基态关联对于非对称核物质中单粒子性质的重要性.     

Approximation of Green's functions

Special symmetries of the Green's functions of a non-relativistic many fermion-system and conservation laws, expressible by hermitian generators, are formulated as relations for a Green's function operator. Approximations for the Green's functions, defined as partial summations of the perturbation expansion, and consistent with the symmetries and conservation laws are presented.     

On the expansion of diffracted electromagnetic fields in eigenfunctions of the D'Alembert operator

It is shown that under rather general assumptions on the character of the interaction of the field with an obstacle the scattering operator is invariant with respect to the eigenfunctions of the D'Alembert operator belonging to the zero eigenvalue. This situation makes it possible to write the field at points sufficiently far from the obstacle in the form of an expansion whose coefficients can be interpreted as matrix elements of the scattering operator in the representation of the eigenfunctions of the operator D. Conditions are obtained which are imposed on the coefficients by the law of energy conservation. A transition from integrals to sums is realized.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 29–34, July, 1972.     

Solutions of the full- and quasi-vector wave equations based on H-field for optical waveguides by using mapped Galerkin method

The mapped Galerkin method in solving the full-vector and quasi-vector wave equations in terms of transverse magnetic fields (H-formulation) for optical waveguides with step-index profiles is described. By transforming the whole x-y space onto a unit square and using two-dimensional Fourier series expansion, the modal distributions and propagation constants for optical waveguides are obtained in the absence of boundary truncation. Results for step-index circular fiber, buried rectangular waveguide, and optical rib waveguide are presented. Solutions are good agreed with exact solutions and numerical results by using vector nonlinear iterative method, Fourier operator transform method, and vector beam propagation method.     

Scaling Variat ion-Truncat ion Approximation in an Operator Form

An operator form of scaling variational method combining truncation approximation is propoied to solve the energy eigenvalue problem of the onedimensional polynomial potential, in which the scaling parameters of the Hamiltonian are determined by variational principle, followed by a truncation approximation. As examples, the energy values of onedimensional anharnionic and pure quartic oscillators are calculated. The results axsimple in form and have high accuracy. Moreover, the operator method and two-step approximation are combined in a unified treatment on the ground of scaling variational method in an operator form.     

Numerical method satisfying the first two conservation laws for the Korteweg–de Vries equation

In this paper, we develop a finite-volume scheme for the KdV equation which conserves both the momentum and energy. The main ingredient of the method is a numerical device we developed in recent years that enables us to construct numerical method for a PDE that also simulates its related equations. In the method, numerical approximations to both the momentum and energy are conservatively computed. The operator splitting approach is adopted in constructing the method in which the conservation and dispersion parts of the equation are alternatively solved; our numerical device is applied in solving the conservation part of the equation. The feasibility and stability of the method is discussed, which involves an important property of the method, the so-called Jensen condition. The truncation error of the method is analyzed, which shows that the method is second-order accurate. Finally, several numerical examples, including the Zabusky–Kruskal’s example, are presented to show the good stability property of the method for long-time numerical integration.     

Dissipative time evolution of observables in non-equilibrium statistical quantum systems

We discuss differential– versus integral–equation based methods describing out–of thermal equilibrium systems and emphasize the importance of a well defined reduction to statistical observables. Applying the projection operator approach, we investigate on the time evolution of expectation values of linear and quadratic polynomials in position and momentum for a statistical anharmonic oscillator with quartic potential. Based on the exact integro-differential equations of motion, we study the first and naive second order approximation which breaks down at secular time-scales. A method is proposed to improve the expansion by a non–perturbative resummation of all quadratic operator correlators consistent with energy conservation for all times. Motion cannot be described by an effective Hamiltonian local in time reflecting non-unitarity of the dissipative entropy generating evolution. We numerically integrate the consistently improved equations of motion for large times. We relate entropy to the uncertainty product, both being expressible in terms of the observables under consideration. Received: 21 July 1998 / Revised version: 28 September 1998 / Published online: 2 November 1998     

Instabilities in the Chapman-Enskog Expansion and Hyperbolic Burnett Equations

It is well-known that the classical Chapman-Enskog procedure does not work at the level of Burnett equations (the next step after the Navier-Stokes equations). Roughly speaking, the reason is that the solutions of higher equations of hydrodynamics (Burnett's, etc.) become unstable with respect to short-wave perturbations. This problem was recently attacked by several authors who proposed different ways to deal with it. We present in this paper one of possible alternatives. First we deduce a criterion for hyperbolicity of Burnett equations for the general molecular model and show that this criterion is not fulfilled in most typical cases. Then we discuss in more detail the problem of truncation of the Chapman-Enskog expansion and show that the way of truncation is not unique. The general idea of changes of coordinates (based on analogy with the theory of dynamical systems) leads finally to nonlinear Hyperbolic Burnett Equations (HBEs) without using any information beyond the classical Burnett equations. It is proved that HBEs satisfy the linearized H-theorem. The linear version of the problem is studied in more detail, the complete Chapman-Enskog expansion is given for the linear case. A simplified proof of the Slemrod identity for Burnett coefficients is also given.     

Minimization of the Truncation Error by Grid Adaptation

A new grid adaptation strategy, which minimizes the truncation error of a pth-order finite difference approximation, is proposed. The main idea of the method is based on the observation that the global truncation error associated with discretization on nonuniform meshes can be minimized if the interior grid points are redistributed in an optimal sequence. The method does not explicitly require the truncation error estimate, and at the same time, it allows one to increase the design order of approximation globally by one, so that the same finite difference operator reveals superconvergence properties on the optimal grid. Another very important characteristic of the method is that if the differential operator and the metric coefficients are evaluated identically by some hybrid approximation, then the single optimal grid generator can be employed in the entire computational domain independently of points where the hybrid discretization switches from one approximation to another. Generalization of the present method to multiple dimensions is presented. Numerical calculations of several one-dimensional and one two-dimensional test examples demonstrate the performance of the method and corroborate the theoretical results.