Related papers: Efficient Computation of Sparse Matrix Functions f…

We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is…

Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient…

Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes ($\lesssim$ 5000), performance of traditional dense diagonalization algorithms on…

We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy…

Solving dense Hermitian eigenproblems arranged in a sequence with direct solvers fails to take advantage of those spectral properties which are pertinent to the entire sequence, and not just to the single problem. When such features take…

We present the Fast Chebyshev Transform (FCT), a fast, randomized algorithm to compute a Chebyshev approximation of functions in high-dimensions from the knowledge of the location of its nonzero Chebyshev coefficients. Rather than sampling…

Studying the optoelectronic structure of materials can require the computation of several thousands of the smallest positive eigenpairs of a pseudo-hermitian Hamiltonian. Iterative eigensolvers may be preferred over direct methods for this…

We present a fast sparse matrix permutation algorithm tailored to linear systems arising from triangle meshes. Our approach produces nested-dissection-style permutations while significantly reducing permutation runtime overhead. Rather than…

This paper describes a software package called EVSL (for EigenValues Slicing Library) for solving large sparse real symmetric standard and generalized eigenvalue problems. As its name indicates, the package exploits spectrum slicing, a…

Chebyshev filter diagonalization is well established in quantum chemistry and quantum physics to compute bulks of eigenvalues of large sparse matrices. Choosing a block vector implementation, we investigate optimization opportunities on the…

Direct factorization methods for the solution of large, sparse linear systems that arise from PDE discretizations are robust, but typically show poor time and memory scalability for large systems. In this paper, we describe an efficient…

As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…

Interior eigenvalue problems for large-scale sparse Hermitian matrices are fundamental in computational science. We propose an adaptive polynomial filtering strategy based on Chebyshev expansion of a step function, integrated into a…

Chebyshev Filtered Subspace Iteration (ChFSI) is widely used for computing a small subset of extremal eigenpairs from large matrices, particularly when the eigenpairs must be computed repeatedly as the system matrix evolves within an outer…

As supercomputers become larger with powerful Graphics Processing Unit (GPU), traditional direct eigensolvers struggle to keep up with the hardware evolution and scale efficiently due to communication and synchronization demands.…

We present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use…

We present an efficient method for computing dominant eigenvalues of large, nonsymmetric, diagonalizable matrices based on an adaptive block Lanczos algorithm combined with Chebyshev polynomial filtering. The proposed approach improves…

We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how…

Chebyshev filtered subspace iteration is a well-known algorithm for the solution of (symmetric/Hermitian) algebraic eigenproblems which has been implemented in several application codes~\cite{Kronik:2006ff, abinit:2020} or in stand alone…

Pole Expansion and Selected Inversion (PEXSI) is an efficient scheme for evaluating selected entries of functions of large sparse matrices as required e.g. in electronic structure algorithms. We show that the triangular factorizations…