Lukas Krämer

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

The computation of selected eigenvalues and eigenvectors of a symmetric (Hermitian) matrix is an important subtask in many contexts, for example in electronic structure calculations. If a significant portion of the eigensystem is required then typically direct eigensolvers are used. The central three steps are: reduce the matrix to tridiagonal form, compute the eigenpairs of the tridiagonal matrix, and transform the eigenvectors back. To better utilize memory hierarchies, the reduction may be effected in two stages: full to banded, and banded to tridiagonal. Then the back transformation of the eigenvectors also involves two stages. For large problems, the eigensystem calculations can be the computational bottleneck, in particular with large numbers of processors. In this paper we discuss variants of the tridiagonal-to-banded back transformation, improving the parallel efficiency for large numbers of processors as well as the per-processor utilization. We also modify the divide-and-conquer algorithm for symmetric tridiagonal matrices such that it can compute a subset of the eigenpairs at reduced cost. The effectiveness of our modifications is demonstrated with numerical experiments.

Dissecting the FEAST algorithm for generalized eigenproblems

We analyze the FEAST method for computing selected eigenvalues and eigenvectors of large sparse matrix pencils. After establishing the close connection between FEAST and the well-known Rayleigh-Ritz method, we identify several critical issues that influence convergence and accuracy of the solver: the choice of the starting vector space, the stopping criterion, how the inner linear systems impact the quality of the solution, and the use of FEAST for computing eigenpairs from multiple intervals. We complement the study with numerical examples, and hint at possible improvements to overcome the existing problems.

Developing algorithms and software for the parallel solution of the symmetric eigenvalue problem

Abstract Nowadays, the development, maintenance, and ongoing adaptation of simulation software due to new algorithmic or hardware developments are highly complex tasks involving larger teams, often from different groups and disciplines, and located at different places. This requires an increased use of methods and tools from software engineering. At the same time, the high computational demands from the fields of application make it necessary to optimize the modules for code performance and scalability in order to fully exploit the potential of modern parallel architectures. This paper presents a case study on the ongoing endeavor of improving and developing library software for the parallel computation of eigenvalues for dense symmetric matrices, driven by fields of application such as quantum chemistry. A widespread approach is to, first, transform the matrix to tridiagonal form and, second, to solve the tridiagonal eigenvalue problem, before a back transformation provides the eigenvectors of the original matrix. For overall performance, each of these steps must be optimized in a specific way with respect to numerical and parallel efficiency, which shows the importance of involving different experts and of designing the parallel eigensolver in a modular way. Optimizations for the reduction and the back transformation are discussed in this paper, including numerical results demonstrating their effectiveness.

On the parallel iterative solution of linear systems arising in the FEAST algorithm for computing inner eigenvalues

Parallel iterative solution of linear systems from FEAST algorithm.Hybrid parallel implementation.CG variant with multi-coloring approach for better performance on hybrid systems. Methods for the solution of sparse eigenvalue problems that are based on spectral projectors and contour integration have recently attracted more and more attention. Such methods require the solution of many shifted sparse linear systems of full size. In most of the literature concerning these eigenvalue solvers, only few words are said on the solution of the linear systems, but they turn out to be very hard to solve by iterative linear solvers in practice. In this work we identify a row projection method for the solution of the inner linear systems encountered in the FEAST algorithm and introduce a novel hybrid parallel and fully iterative implementation of the eigenvalue solver. Our approach ultimately aims at achieving extreme parallelism by exploiting the algorithms potential on several levels. We present numerical examples where graphene modeling is one of the target applications. In this application, several hundred or even thousands of eigenvalues from the interior of the spectrum are required, which is a big challenge for state-of-the-art numerical methods.

ESSEX - Equipping Sparse Solvers for Exascale

The ESSEX project investigates computational issues arising at exascale for large-scale sparse eigenvalue problems and develops programming concepts and numerical methods for their solution. The project pursues a coherent co-design of all software layers where a holistic performance engineering process guides code development across the classic boundaries of application, numerical method, and basic kernel library. Within ESSEX the numerical methods cover widely applicable solvers such as classic Krylov, Jacobi-Davidson, or the recent FEAST methods, as well as domain-specific iterative schemes relevant for the ESSEX quantum physics application. This report introduces the project structure and presents selected results which demonstrate the potential impact of ESSEX for efficient sparse solvers on highly scalable heterogeneous supercomputers.

Improved Coefficients for Polynomial Filtering in ESSEX

The ESSEX project is an ongoing effort to provide exascale-enabled sparse eigensolvers, especially for quantum physics and related application areas. In this paper we first briefly summarize some key achievements that have been made within this project.