A detailed new upgrade of the FEAST eigensolver targeting non-Hermitian eigenvalue problems is presented and thoroughly discussed. It aims at broadening the class of eigenproblems that can be addressed within the framework of the FEAST algorithm. The algorithm is ideally suited for computing selected interior eigenvalues and their associated right/left bi-orthogonal eigenvectors,located within a subset of the complex plane. It combines subspace iteration with efficient contour integration techniques that approximate the left and right spectral projectors. We discuss the various algorithmic choices that have been made to improve the stability and usability of the new non-Hermitian eigensolver. The latter retains the convergence property and multi-level parallelism of Hermitian FEAST, making it a valuable new software tool for the scientific community.
The FEAST method for solving large sparse eigenproblems is equivalent to subspace iteration with an approximate spectral projector and implicit orthogonalization. This relation allows to characterize the convergence of this method in terms of the error of a certain rational approximant to an indicator function. We propose improved rational approximants leading to FEAST variants with faster convergence, in particular, when using rational approximants based on the work of Zolotarev. Numerical experiments demonstrate the possible computational savings especially for pencils whose eigenvalues are …
The linear FEAST algorithm is a method for solving linear eigenvalue problems. It uses complex contour integration to calculate the eigenvectors whose eigenvalues that are located inside some user-defined region in the complex plane. This makes it possible to parallelize the process of solving eigenvalue problems by simply dividing the complex plane into a collection of disjoint regions and calculating the eigenpairs in each region independently of the eigenpairs in the other regions. In this paper we present a generalization of the linear FEAST algorithm that can be used to solve nonlinear ei…
The calculation of a segment of eigenvalues and their corresponding eigenvectors of a Hermitian matrix or matrix pencil has many applications. A new density-matrix-based algorithm has been proposed recently and a software package FEAST has been developed. The density-matrix approach allows FEAST's implementation to exploit a key strength of modern computer architectures, namely, multiple levels of parallelism. Consequently, the software package has been well received, especially in the electronic structure community. Nevertheless, theoretical analysis of FEAST has lagged. For instance, the FEA…
The FEAST algorithm is a subspace iteration method that uses a spectral projector as a rational filter in order to efficiently solve interior eigenvalue problems in parallel. Although the solutions from the FEAST algorithm converge rapidly in many cases, convergence can be slow in situations where the eigenvalues of a matrix are densely populated near the edges of the search interval of interest, which can be detrimental to parallel load balancing. This work introduces two methods that allow one to improve the convergence robustness of the FEAST algorithm in these situations without having to …
Calculating portions of eigenvalues and eigenvectors of matrices or matrix pencils has many applications. An approach to this calculation for Hermitian problems based on a density matrix has been proposed in 2009 and a software package called FEAST has been developed. The density-matrix approach allows FEAST's implementation to exploit a key strength of modern computer architectures, namely, multiple levels of parallelism. Consequently, the software package has been well received and subsequently commercialized. A detailed theoretical analysis of Hermitian FEAST has also been established very …
We present a variant of the FEAST matrix eigensolver for solving restricted real and symmetric eigenvalue problems. The method is derived from a combination of a variant of the FEAST method, which employs two contour integrals per iteration, and a power subspace iteration process. Compared with the original FEAST method, our new method does not require that the search subspace dimension must be greater than or equal to the number of eigenvalues inside a search interval, and can deal with narrow search intervals more effectively. Empirically, the FEAST iteration and the power subspace iteration…
In this paper, a Parallel Direct Eigensolver for Sequences of Hermitian Eigenvalue Problems with no tridiagonalization is proposed, denoted by \texttt{PDESHEP}, and it combines direct methods with iterative methods. \texttt{PDESHEP} first reduces a Hermitian matrix to its banded form, then applies a spectrum slicing algorithm to the banded matrix, and finally computes the eigenvectors of the original matrix via backtransform. Therefore, compared with conventional direct eigensolvers, \texttt{PDESHEP} avoids tridiagonalization, which consists of many memory-bounded operations. In this work, the…
Contour integration techniques have become a popular choice for solving the linear and non-linear eigenvalue problems. They principally include the Sakurai-Sugiura methods, the Beyn's algorithm, the FEAST/NLFEAST algorithms and other rational filtering techniques. While these methods can result in effective 'black-box' approach for solving linear eigenvalue problems, they still present several shortcomings for addressing nonlinear eigenvalue problems which are both mathematically and practically far more challenging. In this paper, we introduce a new hybrid algorithm that advantageously combin…
This paper proposes an efficient method for computing selected generalized eigenpairs of a sparse Hermitian definite matrix pencil $(A,B)$. Based on Zolotarev's best rational function approximations of the signum function and conformal mapping techniques, we construct the best rational function approximation of a rectangular function supported on an arbitrary interval via function compositions with partial fraction representations. This new best rational function approximation can be applied to construct spectrum filters of $(A,B)$ with a smaller number of poles than a direct construction with…
This paper describes a set of rational filtering algorithms to compute a few eigenvalues (and associated eigenvectors) of non-Hermitian matrix pencils. Our interest lies in computing eigenvalues located inside a given disk, and the proposed algorithms approximate these eigenvalues and associated eigenvectors by harmonic Rayleigh-Ritz projections on subspaces built by computing range spaces of rational matrix functions through randomized range finders. These rational matrix functions are designed so that directions associated with non-sought eigenvalues are dampened to (approximately) zero. Var…
This paper considers computing partial eigenpairs of differential eigenvalue problems (DEPs) such that eigenvalues are in a certain region on the complex plane. Recently, based on a "solve-then-discretize" paradigm, an operator analogue of the FEAST method has been proposed for DEPs without discretization of the coefficient operators. Compared to conventional "discretize-then-solve" approaches that discretize the operators and solve the resulting matrix problem, the operator analogue of FEAST exhibits much higher accuracy; however, it involves solving a large number of ordinary differential eq…
Recently a novel family of eigensolvers, called spectral indicator methods (SIMs), was proposed. Given a region on the complex plane, SIMs first compute an indicator by the spectral projection. The indicator is used to test if the region contains eigenvalue(s). Then the region containing eigenvalues(s) is subdivided and tested. The procedure is repeated until the eigenvalues are identified within a specified precision. In this paper, using Cayley transformation and Krylov subspaces, a memory efficient multilevel eigensolver is proposed. The method uses less memory compared with the early versi…
Improved Accuracy and Parallelism for MRRR-based Eigensolvers -- A Mixed Precision Approach
Aachen Institute for advanced study in Computational Engineering Science, RWTH Aachen University（亚琛高等计算工程科学研究院，亚琛工业大学）；Depto. de Ingeniería y Ciencia de Computadores, Universidad Jaume I（计算机科学与工程学院，海梅一世大学）
Non-Linear Least-Squares Optimization of Rational Filters for the Solution of Interior Eigenvalue Problems
RWTH Aachen University（亚琛工业大学）；Jülich Supercomputing Centre, Institute for Advanced Simulation, Forschungszentrum Jülich GmbH（于利希超级计算中心，先进模拟研究所，于利希研究中心有限公司）
Convergence rates of block iterations for solving eigenvalue problems typically measure errors of Ritz values approximating eigenvalues. The errors of the Ritz values are commonly bounded in terms of principal angles between the initial or iterative subspace and the invariant subspace associated with the target eigenvalues. Such bounds thus cannot be applied repeatedly as needed for restarted block eigensolvers, since the left- and right-hand sides of the bounds use different terms. They must be combined with additional bounds which could cause an overestimation. Alternative repeatable bounds …
Convergence analysis of block iterative solvers for Hermitian eigenvalue problems and the closely related research on properties of matrix-based signal filters are challenging, and attract increasing attention due to their recent applications in spectral data clustering and graph-based signal processing. We combine majorization-based techniques pioneered for investigating the Rayleigh-Ritz method in [SIAM J. Matrix Anal. Appl., 31 (2010), pp. 1521-1537] with tools of classical analysis of the block power method by Rutishauser [Numer. Math., 13 (1969), pp. 4-13] to derive convergence rate bound…
We propose a verified computation method for partial eigenvalues of a Hermitian generalized eigenproblem. The block Sakurai-Sugiura Hankel method, a contour integral-type eigensolver, can reduce a given eigenproblem into a generalized eigenproblem of block Hankel matrices whose entries consist of complex moments. In this study, we evaluate all errors in computing the complex moments. We derive a truncation error bound of the quadrature. Then, we take numerical errors of the quadrature into account and rigorously enclose the entries of the block Hankel matrices. Each quadrature point gives rise…
Hermitian and unitary matrices are two representatives of the class of normal matrices whose full eigenvalue decomposition can be stably computed in quadratic computing com plexity. Recently, fast and reliable eigensolvers dealing with low rank perturbations of unitary and Hermitian matrices were proposed. These structured eigenvalue problems appear naturally when computing roots, via confederate linearizations, of polynomials expressed in, e.g., the monomial or Chebyshev basis. Often, however, it is not known beforehand whether or not a matrix can be written as the sum of an Hermitian or unit…
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory
Paul Scherrer Institute（保罗谢勒研究所）；École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）；Swiss National Supercomputing Centre (CSCS)（瑞士国家超级计算中心）；ETH Zurich（苏黎世联邦理工学院）
symveig: Verified eigenvalue enclosures for symmetry-decomposed Hermitian matrices
National Forensic Sciences University（国家法证科学大学）；Department of Applied Science and Humanities, School of Engineering & Technology, Vivekananda Institute of Professional Studies - Technical Campus（维韦卡南达专业研究所技术校区工程与技术学院应用科学与人文系）
For dense Hermitian matrices with small off-diagonal (numerical) ranks and in a hierarchically semiseparable form, we give a stable divide-and-conquer eigendecomposition method with nearly linear complexity (called SuperDC) that significantly improves an earlier basic algorithm in [Vogel, Xia, et al., SIAM J. Sci. Comput., 38 (2016)]. We incorporate a sequence of key stability techniques and provide many improvements in the algorithm design. Various stability risks in the original algorithm are analyzed, including potential exponential norm growth, cancellations, loss of accuracy with clustere…
