We develop K$ω$, an open-source linear algebra library for the shifted Krylov subspace methods. The methods solve a set of shifted linear equations $(z_k I-H)x^{(k)}=b\, (k=0,1,2,...)$ for a given matrix $H$ and a vector $b$, simultaneously. The leading order of the operational cost is the same as that for a single equation. The shift invariance of the Krylov subspace is the mathematical foundation of the shifted Krylov subspace methods. Applications in materials science are presented to demonstrate the advantages of the algorithm over the standard Krylov subspace methods such as the Lanczos method. We introduce benchmark calculations of (i) an excited (optical) spectrum and (ii) intermediate eigenvalues by the contour integral on the complex plane. In combination with the quantum lattice solver $\mathcal{H} Φ$, K$ω$ can realize parallel computation of excitation spectra and intermediate eigenvalues for various quantum lattice models.
The use of block Krylov subspace methods for computing the solution to a sequence of shifted linear systems using subspace recycling was first proposed in [Soodhalter, SISC 2016], where a recycled shifted block GMRES algorithm (rsbGMRES) was proposed. Such methods use the equivalence of the shifted system to a Sylvester equation and exploit the shift invariance of the block Krylov subspace generated from the Sylvester operator. This avoids the need for initial residuals to span the same subspace and allows for a viable restarted Krylov subspace method with recycling for solving sequences of sh…
Many Krylov subspace methods for shifted linear systems take advantage of the invariance of the Krylov subspace under a shift of the matrix. However, exploiting this fact in the non-Hermitian case introduces restrictions; e.g., initial residuals must be collinear and this collinearity must be maintained at restart. Thus we cannot simultaneously solve shifted systems with unrelated right-hand sides using this strategy, and all shifted residuals cannot be simultaneously minimized over a Krylov subspace such that collinearity is maintained. It has been shown that this renders them generally incom…
An accurate residual--time (AccuRT) restarting for computing matrix exponential actions of nonsymmetric matrices by the shift-and-invert (SAI) Krylov subspace method is proposed. The proposed restarting method is an extension of the recently proposed RT (residual--time) restarting and it is designed to avoid a possible accuracy loss in the conventional RT restarting. An expensive part of the SAI Krylov method is solution of linear systems with the shifted matrix. Since the AccuRT algorithm adjusts the shift value, we discuss how the proposed restarting can be implemented with just a single LU~…
We study the use of Krylov subspace recycling for the solution of a sequence of slowly-changing families of linear systems, where each family consists of shifted linear systems that differ in the coefficient matrix only by multiples of the identity. Our aim is to explore the simultaneous solution of each family of shifted systems within the framework of subspace recycling, using one augmented subspace to extract candidate solutions for all the shifted systems. The ideal method would use the same augmented subspace for all systems and have fixed storage requirements, independent of the number o…
The FEAST eigenvalue algorithm is a subspace iteration algorithm that uses contour integration in the complex plane to obtain the eigenvectors of a matrix for the eigenvalues that are located in any user-defined search interval. By computing small numbers of eigenvalues in specific regions of the complex plane, FEAST is able to naturally parallelize the solution of eigenvalue problems by solving for multiple eigenpairs simultaneously. The traditional FEAST algorithm is implemented by directly solving collections of shifted linear systems of equations; in this paper, we describe a variation of …
One of the most computationally expensive steps of the low-rank ADI method for large-scale Lyapunov equations is the solution of a shifted linear system at each iteration. We propose the use of the extended Krylov subspace method for this task. In particular, we illustrate how a single approximation space can be constructed to solve all the shifted linear systems needed to achieve a prescribed accuracy in terms of Lyapunov residual norm. Moreover, we show how to fully merge the two iterative procedures in order to obtain a novel, efficient implementation of the low-rank ADI method, for an impo…
We evaluate the performance of the Krylov subspace method by using highly efficient multiple precision sparse matrix-vector multiplication (SpMV). BNCpack is our multiple precision numerical computation library based on MPFR/GMP, which is one of the most efficient arbitrary precision floating-point arithmetic libraries. However, it does not include functions that can manipulate multiple precision sparse matrices. Therefore, by using benchmark tests, we show that SpMV implemented in these functions can be more efficient. Finally, we also show that product-type Krylov subspace methods such as Bi…
We present two minimum residual methods for solving sequences of shifted linear systems, the right-preconditioned shifted GMRES and shifted recycled GMRES algorithms which use a seed projection strategy often employed to solve multiple related problems. These methods are compatible with general preconditioning of all systems, and when restricted to right preconditioning, require no extra applications of the operator or preconditioner. These seed projection methods perform a minimum residual iteration for the base system while improving the approximations for the shifted systems at little addit…
Quadratic forms of Hermitian matrix resolvents involve the solutions of shifted linear systems. Efficient iterative solutions use the shift-invariance property of Krylov subspaces The Hermitian Lanczos method reduces a given vector and matrix to a Jacobi matrix (real symmetric tridiagonal matrix with positive super and sub-diagonal entries) and approximates the quadratic form using the Jacobi matrix. This study develops a shifted Lanczos method that deals directly with the Hermitian matrix resolvent. We derive a matrix representation of a linear operator that approximates the resolvent by solv…
Multi-shifted linear systems with non-Hermitian coefficient matrices arise in numerical solutions of time-dependent partial/fractional differential equations (PDEs/FDEs), in control theory, PageRank problems, and other research fields. We derive efficient variants of the restarted Changing Minimal Residual method based on the cost-effective Hessenberg procedure (CMRH) for this problem class. Then, we introduce a flexible variant of the algorithm that allows to use variable preconditioning at each iteration to further accelerate the convergence of shifted CMRH. We analyse the performance of the…
This paper presents the XAMG library for solving large sparse systems of linear algebraic equations with multiple right-hand side vectors. The library specializes but is not limited to the solution of linear systems obtained from the discretization of elliptic differential equations. A corresponding set of numerical methods includes Krylov subspace, algebraic multigrid, Jacobi, Gauss-Seidel, and Chebyshev iterative methods. The parallelization is implemented with MPI+POSIX shared memory hybrid programming model, which introduces a three-level hierarchical decomposition using the corresponding …
This survey concerns subspace recycling methods, a popular class of iterative methods that enable effective reuse of subspace information in order to speed up convergence and find good initial guesses over a sequence of linear systems with slowly changing coefficient matrices, multiple right-hand sides, or both. The subspace information that is recycled is usually generated during the run of an iterative method (usually a Krylov subspace method) on one or more of the systems. Following introduction of definitions and notation, we examine the history of early augmentation schemes along with def…
This paper discusses parGeMSLR, a C++/MPI software library for the solution of sparse systems of linear algebraic equations via preconditioned Krylov subspace methods in distributed-memory computing environments. The preconditioner implemented in parGeMSLR is based on algebraic domain decomposition and partitions the symmetrized adjacency graph recursively into several non-overlapping partitions via a p-way vertex separator, where p is an integer multiple of the total number of MPI processes. From a numerical perspective, parGeMSLR builds a Schur complement approximate inverse preconditioner a…
