Fast computation of spectral projectors of banded 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.Comment: 27 pages, 10 figure

Minimizing Communication in Linear Algebra

In 1981 Hong and Kung proved a lower bound on the amount of communication needed to perform dense, matrix-multiplication using the conventional $O(n^3)$ algorithm, where the input matrices were too large to fit in the small, fast memory. In 2004 Irony, Toledo and Tiskin gave a new proof of this result and extended it to the parallel case. In both cases the lower bound may be expressed as $\Omega$(#arithmetic operations / $\sqrt{M}$), where M is the size of the fast memory (or local memory in the parallel case). Here we generalize these results to a much wider variety of algorithms, including LU factorization, Cholesky factorization, $LDL^T$ factorization, QR factorization, algorithms for eigenvalues and singular values, i.e., essentially all direct methods of linear algebra. The proof works for dense or sparse matrices, and for sequential or parallel algorithms. In addition to lower bounds on the amount of data moved (bandwidth) we get lower bounds on the number of messages required to move it (latency). We illustrate how to extend our lower bound technique to compositions of linear algebra operations (like computing powers of a matrix), to decide whether it is enough to call a sequence of simpler optimal algorithms (like matrix multiplication) to minimize communication, or if we can do better. We give examples of both. We also show how to extend our lower bounds to certain graph theoretic problems. We point out recently designed algorithms for dense LU, Cholesky, QR, eigenvalue and the SVD problems that attain these lower bounds; implementations of LU and QR show large speedups over conventional linear algebra algorithms in standard libraries like LAPACK and ScaLAPACK. Many open problems remain.Comment: 27 pages, 2 table