2,041 research outputs found

    A Lanczos Method for Approximating Composite Functions

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    We seek to approximate a composite function h(x) = g(f(x)) with a global polynomial. The standard approach chooses points x in the domain of f and computes h(x) at each point, which requires an evaluation of f and an evaluation of g. We present a Lanczos-based procedure that implicitly approximates g with a polynomial of f. By constructing a quadrature rule for the density function of f, we can approximate h(x) using many fewer evaluations of g. The savings is particularly dramatic when g is much more expensive than f or the dimension of x is large. We demonstrate this procedure with two numerical examples: (i) an exponential function composed with a rational function and (ii) a Navier-Stokes model of fluid flow with a scalar input parameter that depends on multiple physical quantities

    Numerically Stable Recurrence Relations for the Communication Hiding Pipelined Conjugate Gradient Method

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    Pipelined Krylov subspace methods (also referred to as communication-hiding methods) have been proposed in the literature as a scalable alternative to classic Krylov subspace algorithms for iteratively computing the solution to a large linear system in parallel. For symmetric and positive definite system matrices the pipelined Conjugate Gradient method outperforms its classic Conjugate Gradient counterpart on large scale distributed memory hardware by overlapping global communication with essential computations like the matrix-vector product, thus hiding global communication. A well-known drawback of the pipelining technique is the (possibly significant) loss of numerical stability. In this work a numerically stable variant of the pipelined Conjugate Gradient algorithm is presented that avoids the propagation of local rounding errors in the finite precision recurrence relations that construct the Krylov subspace basis. The multi-term recurrence relation for the basis vector is replaced by two-term recurrences, improving stability without increasing the overall computational cost of the algorithm. The proposed modification ensures that the pipelined Conjugate Gradient method is able to attain a highly accurate solution independently of the pipeline length. Numerical experiments demonstrate a combination of excellent parallel performance and improved maximal attainable accuracy for the new pipelined Conjugate Gradient algorithm. This work thus resolves one of the major practical restrictions for the useability of pipelined Krylov subspace methods.Comment: 15 pages, 5 figures, 1 table, 2 algorithm

    Lanczos algorithm with Matrix Product States for dynamical correlation functions

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    The density-matrix renormalization group (DMRG) algorithm can be adapted to the calculation of dynamical correlation functions in various ways which all represent compromises between computational efficiency and physical accuracy. In this paper we reconsider the oldest approach based on a suitable Lanczos-generated approximate basis and implement it using matrix product states (MPS) for the representation of the basis states. The direct use of matrix product states combined with an ex-post reorthogonalization method allows to avoid several shortcomings of the original approach, namely the multi-targeting and the approximate representation of the Hamiltonian inherent in earlier Lanczos-method implementations in the DMRG framework, and to deal with the ghost problem of Lanczos methods, leading to a much better convergence of the spectral weights and poles. We present results for the dynamic spin structure factor of the spin-1/2 antiferromagnetic Heisenberg chain. A comparison to Bethe ansatz results in the thermodynamic limit reveals that the MPS-based Lanczos approach is much more accurate than earlier approaches at minor additional numerical cost.Comment: final version 11 pages, 11 figure

    Recycling BiCGSTAB with an Application to Parametric Model Order Reduction

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    Krylov subspace recycling is a process for accelerating the convergence of sequences of linear systems. Based on this technique, the recycling BiCG algorithm has been developed recently. Here, we now generalize and extend this recycling theory to BiCGSTAB. Recycling BiCG focuses on efficiently solving sequences of dual linear systems, while the focus here is on efficiently solving sequences of single linear systems (assuming non-symmetric matrices for both recycling BiCG and recycling BiCGSTAB). As compared with other methods for solving sequences of single linear systems with non-symmetric matrices (e.g., recycling variants of GMRES), BiCG based recycling algorithms, like recycling BiCGSTAB, have the advantage that they involve a short-term recurrence, and hence, do not suffer from storage issues and are also cheaper with respect to the orthogonalizations. We modify the BiCGSTAB algorithm to use a recycle space, which is built from left and right approximate invariant subspaces. Using our algorithm for a parametric model order reduction example gives good results. We show about 40% savings in the number of matrix-vector products and about 35% savings in runtime.Comment: 18 pages, 5 figures, Extended version of Max Planck Institute report (MPIMD/13-21

    New recurrence relationships between orthogonal polynomials which lead to new Lanczos-type algorithms

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    Lanczos methods for solving Ax = b consist in constructing a sequence of vectors (Xk),k = 1,... such that rk = b-AXk= Pk(A)r0, where Pk is the orthogonal polynomial of degree at most k with respect to the linear functional c defined as c(εi) = (y, Air0). Let P(1)k be the regular monic polynomial of degree k belonging to the family of formal orthogonal polynomials (FOP) with respect to c(1) defined as c(1)(εi) = c(εi+1). All Lanczos-type algorithms are characterized by the choice of one or two recurrence relationships, one for Pk and one for P(1)k. We shall study some new recurrence relations involving these two polynomials and their possible combinations to obtain new Lanczos-type algorithms. We will show that some recurrence relations exist, but cannot be used to derive Lanczos-type algorithms, while others do not exist at all

    Solving large sparse eigenvalue problems on supercomputers

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    An important problem in scientific computing consists in finding a few eigenvalues and corresponding eigenvectors of a very large and sparse matrix. The most popular methods to solve these problems are based on projection techniques on appropriate subspaces. The main attraction of these methods is that they only require the use of the matrix in the form of matrix by vector multiplications. The implementations on supercomputers of two such methods for symmetric matrices, namely Lanczos' method and Davidson's method are compared. Since one of the most important operations in these two methods is the multiplication of vectors by the sparse matrix, methods of performing this operation efficiently are discussed. The advantages and the disadvantages of each method are compared and implementation aspects are discussed. Numerical experiments on a one processor CRAY 2 and CRAY X-MP are reported. Possible parallel implementations are also discussed
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