The Padé-Rayleigh-Ritz method for solving large hermitian eigenproblems

We make use of the Padé approximants and the Krylov sequencex, Ax,,...,A ^m–1 x in the projection methods to compute a few Ritz values of a large hermitian matrixA of ordern. This process consists in approaching the poles ofR _x()=((I–A)^–1 x,x), the mean value of the resolvant ofA, by those of [m–1/m]_Rx(), where [m–1/m]_Rx() is the Padé approximant of orderm of the functionR _x(). This is equivalent to approaching some eigenvalues ofA by the roots of the polynomial of degreem of the denominator of [m–1/m]_Rx(). This projection method, called the Padé-Rayleigh-Ritz (PRR) method, provides a simple way to determine the minimum polynomial ofx in the Krylov subspace methods for the symmetrical case. The numerical stability of the PRR method can be ensured if the projection subspacem is sufficiently small. The mainly expensive portion of this method is its projection phase, which is composed of the matrix-vector multiplications and, consequently, is well suited for parallel computing. This is also true when the matrices are sparse, as recently demonstrated, especially on massively parallel machines. This paper points out a relationship between the PRR and Lanczos methods and presents a theoretical comparison between them with regard to stability and parallelism. We then try to justify the use of this method under some assumptions.     

Root determination by use of Padé approximants

In this paper we describe a new technique for generating iteration formulas — of arbitrary order — for determining a zero (assumed simple) of a functionf, assumed analytic in a region containing the zero. The 1/p Padé Approximant (p0) to the functiong(t)f(z) is formed wherez=w+t, using the Taylor series forf at the pointw, an approxination to the zero off. The value oft for which the 1/p Padé Approximant vanishes provides the basis of iteration formulas of orderp+2.Some known iteration formulas, e.g., Newton-Raphson's, Halley's and Kiss's of order of convergence two, three and four, are directly obtained by settingp=0,1 and 2, respectively.     

Approximant crystals of icosahedral Mg–(Ga,Al)–Zn alloys

The zero field cooled (ZFC) and field cooled (FC) low-field magnetic moment m of a dense frozen ferrofluid containing Fe₅₅Co₄₅ particles of size 4.6nm in hexane exhibits irreversibility at temperatures T?T _b≈ 30?K. FC in μ ₀ H ≤ 1?T gives rise to shifted minor hysteresis loops below T _b. At T _c≈ 10?K, sharp peaks of m ^ZFC and of the ac susceptibility χ ′, a kink of the thermoremanent magnetic moment m ^TRM, a sizeable reduction of the coercive field H _c, and the appearance of a spontaneous moment m ^SFM indicate a phase transition with near mean-field critical behaviour of both m ^SFM and χ ′ . These features are explained within a core-shell model of nanoparticles, whose strongly disordered shells gradually become blocked below T _b, while their soft ferromagnetic cores couple dipolarly and become superferromagnetic (SFM) below T _c.     

Amount of valence charge of Al- and Zn-based quasicrystals and related approximant crystals evaluated by chemical shift observations and Bader analysis

The amounts of decreased charge at Al sites of Al-based (Al–Pd–Cr–Fe, Al–Si–Mn, and Al–Re–Si) and at Zn sites of Zn-based (Zn–Mg–Zr) quasicrystals and approximant crystals were estimated. The evaluation was done by comparisons between chemical shifts experimentally observed by soft-X-ray emission spectroscopy and the amount of valence charge obtained by Bader analysis for first principle calculations of reference materials (Al, α-Al₂O₃, Zn, and ZnO). Decreased charges at Al sites of Al-based quasicrystals and at Zn sites of Zn-based quasicrystals were evaluated to be 1.0–2.5 e^–/atom and 1.1–1.2 e^–/atom, respectively. A covalent bonding nature alloy of Al–Re–Si also showed a decrease in valence charge at Al sites.     

The (010) Surface of the Al45Cr7 Complex Intermetallic Compound: Insights from Density Functional Theory

The Al₄₅Cr₇ compound is considered to exhibit an approximant structure of the icosahedral Al₄Cr phase. Its (010) surface has been investigated in detail using density functional calculations. Surface energy calculations show that the stable terminations result from a cleavage of the crystal between adjacent atomic planes, in agreement with the layered structure of the compound. The integrity of the icosahedral atomic arrangements (icosahedral clusters) found in the bulk structure, is predicted to be removed at the surface. This result is in contrast to what has been previously concluded for the (010) surface of the Al₁₃Fe₄ quasicrystal approximant. Our findings are discussed in relation to the bonding network in the compound, calculated using the Crystal Orbital Hamiltonian Population approach, as possible reasons for such contrasted behavior.     

On the continuity of the multivariate Padé operator

Continuity of the univariate Padé operator was proved in [5,6]. We discuss the limitations of a multivariate generalization and prove a multivariate analogon of the continuity property.     

Generalized Padé-Type Approximation and Integral Representations

In several complex variables, the multivariate Padé-type approximation theory is based on the polynomial interpolation of the multidimensional Cauchy kernel and leads to complicated computations. In this paper, we replace the multidimensional Cauchy kernel by the Bergman kernel function K (z,x) into an open bounded subset of C ⁿ and, by using interpolating generalized polynomials for K (z,x), we define generalized Padé-type approximants to any f in the space OL ²() of all analytic functions on which are of class L ². The characteristic property of such an approximant is that its Fourier series representation with respect to an orthonormal basis for OL ²() matches the Fourier series expansion of f as far as possible. After studying the error formula and the convergence problem, we show that the generalized Padé-type approximants have integral representations which give rise to the consideration of an integral operator – the so-called generalized Padé-type operator – which maps every f OL ²() to a generalized Padé-type approximant to f. By the continuity of this operator, we obtain some convergence results about series of analytic functions of class L ². Our study concludes with the extension of these ideas into every functional Hilbert space H and also with the definition and properties of the generalized Padé-type approximants to a linear operator of H into itself. As an application we prove a Painlevé-type theorem in C ⁿ and we give two examples making use of generalized Padé-type approximants.     

Function-valued Padé-type approximant via the formal orthogonal polynomials and its applications in solving integral equations

A kind of function-valued Padé-type approximant via the formal orthogonal polynomials (FPTAVOP) is introduced on the polynomial space and an algorithm is sketched by means of the formal orthogonal polynomials. This method can be applied to approximate characteristic values and the corresponding characteristic function of Fredholm integral equation of the second kind. Moreover, theoretical analyses show that FPTAVOP method is the most effective one for accelerating the convergence of a sequence of functions. In addition, a typical numerical example is presented to illustrate when the estimates of characteristic value and characteristic function by using this new method are more accurate than other methods.     

Laurent-Padé approximants to four kinds of Chebyshev polynomial expansions. Part II: Clenshaw-Lord type approximants

Laurent-Padé (Chebyshev) rational approximantsP _m (w, w ⁻¹)/Q _n (w, w ⁻¹) of Clenshaw-Lord type [2,1] are defined, such that the Laurent series ofP _m /Q _n matches that of a given functionf(w, w ⁻¹) up to terms of orderw ^±(m+n) , based only on knowledge of the Laurent series coefficients off up to terms inw ^±(m+n) . This contrasts with the Maehly-type approximants [4,5] defined and computed in part I of this paper [6], where the Laurent series ofP _m matches that ofQ _n f up to terms of orderw ^±(m+n ), but based on knowledge of the series coefficients off up to terms inw ^±(m+2n). The Clenshaw-Lord method is here extended to be applicable to Chebyshev polynomials of the 1st, 2nd, 3rd and 4th kinds and corresponding rational approximants and Laurent series, and efficient systems of linear equations for the determination of the Padé-Chebyshev coefficients are obtained in each case. Using the Laurent approach of Gragg and Johnson [4], approximations are obtainable for allm≥0,n≥0. Numerical results are obtained for all four kinds of Chebyshev polynomials and Padé-Chebyshev approximants. Remarkably similar results of formidable accuracy are obtained by both Maehly-type and Clenshaw-Lord type methods, thus validating the use of either.     

Function-valued Padé-type approximant via E-algorithm and its applications in solving integral equations

The function-valued Padé-type approximant (FPTA) was defined in the inner product space [8]. In this work, we choose the coefficients in the Neumann power series to make the inner product with both sides a function-valued system of equations to yield a scalar system. Then we express an FPTA in the determinant form. To avoid the direct computation of the determinants, we present the E-algorithm for FPTA based on the vector-valued E-algorithm given by Brezinski [4]. The method of FPTA via E-algorithm (FPTAVEA) not only includes all previous methods but overcomes their essential difficulties. The numerical experiment for a typical integral equation [1] illustrates that the method of FPTAVEA is simpler and more effective for obtaining the characteristic values and the characteristic functions than all previous methods. In addition, this method is also applicable to other Fredholm integral equations of the second kind without explicit characteristic values and characteristic functions. A corresponding example [12] is given and the numerical result is the same as that in [12].