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Publication# Fast hierarchical solvers for symmetric eigenvalue problems

Résumé

In this thesis we address the computation of a spectral decomposition for symmetric banded matrices. In light of dealing with large-scale matrices, where classical dense linear algebra routines are not applicable, it is essential to design alternative techniques that take advantage of data properties. Our approach is based upon exploiting the underlying hierarchical low-rank structure in the intermediate results. Indeed, we study the computation in the hierarchically off-diagonal low rank (HODLR) format of two crucial tools: QR decomposition and spectral projectors, in order to devise a fast spectral divide-and-conquer method.

In the first part we propose a new method for computing a QR decomposition of a HODLR matrix, where the factor R is returned in the HODLR format, while Q is given in a compact WY representation. The new algorithm enjoys linear-polylogarithmic complexity and is norm-wise accurate. Moreover, it maintains the orthogonality of the Q factor.

The approximate computation of spectral projectors is addressed in the second part. This problem has raised some interest in the context of linear scaling electronic structure methods. There the presence of small spectral gaps brings difficulties to existing algorithms based on approximate sparsity. We propose a fast method based on a variant of the QDWH algorithm, and exploit that QDWH applied to a banded input generates a sequence of matrices that can be efficiently represented in the HODLR format. From the theoretical side, we provide an analysis of the structure preservation in the final outcome. More specifically, we derive a priori decay bounds on the singular values in the off-diagonal blocks of spectral projectors. Consequently, this shows that our method, based on data-sparsity, brings benefits in terms of memory requirements in comparison to approximate sparsity approaches, because of its logarithmic dependence on the spectral gap. Numerical experiments conducted on tridiagonal and banded matrices demonstrate that the proposed algorithm is robust with respect to the spectral gap and exhibits linear-polylogarithmic complexity. Furthermore, it renders very accurate approximations to the spectral projectors even for very large matrices.

The last part of this thesis is concerned with developing a fast spectral divide-and-conquer method in the HODLR format. The idea behind this technique is to recursively split the spectrum, using invariant subspaces associated with its subsets. This allows to obtain a complete spectral decomposition by solving the smaller-sized problems. Following Nakatsukasa and Higham, we combine our method for the fast computation of spectral projectors with a novel technique for finding a basis for the range of such a HODLR matrix. The latter strongly relies on properties of spectral projectors, and it is analyzed theoretically. Numerical results confirm that the method is applicable for large-scale matrices, and exhibits linear-polylogarithmic complexity.

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Based on the spectral divide-and-conquer algorithm by Nakatsukasa and Higham [SIAM J. Sci. Comput., 35(3):A1325{A1349, 2013], we propose a new algorithm for computing all the eigenvalues and eigenvectors of a symmetric banded matrix. For this purpose, we combine our previous work on the fast computation of spectral projectors in the so called HODLR format, with a novel technique for extracting a basis for the range of such a HODLR matrix. The numerical experiments demonstrate that our algorithm exhibits quasilinear complexity and allows for conveniently dealing with large-scale matrices.

We consider the approximate computation of spectral projectors for symmetric banded matrices. While this problem has received considerable attention, especially in the context of linear scaling electronic structure methods, the presence of small relative spectral gaps challenges existing methods based on approximate sparsity. In this work, we show how a data-sparse approximation based on hierarchical matrices can be used to overcome this problem. We prove a priori bounds on the approximation error and propose a fast algo-rithm based on the QDWH algorithm, along the works by Nakatsukasa et al. Numerical experiments demonstrate that the performance of our algorithm is robust with respect to the spectral gap. A preliminary MATLAB implementation becomes faster than eig already for matrix sizes of a few thousand.

We consider the approximate computation of spectral projectors for symmetric banded matrices. While this problem has received considerable attention, especially in the context of linear scaling electronic structure methods, the presence of small relative spectral gaps challenges existing methods based on approximate sparsity. In this work, we show how a data-sparse approximation based on hierarchical matrices can be used to overcome this problem. We prove a priori bounds on the approximation error and propose a fast algorithm based on the QR-based dynamically weighted Halley (QDWH) algorithm, along the lines of works by Nakatsukasa and colleagues. Numerical experiments demonstrate that the performance of our algorithm is robust with respect to the spectral gap. A preliminary MATLAB implementation becomes faster than eig already for matrix sizes of a few thousand.