Related papers: Chebyshev Accelerated Subspace Eigensolver for Pse…
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional parallel eigensolvers, such as direct solvers, struggle keeping the pace with the hardware evolution and being able to scale efficiently due to…
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…
In many scientific applications the solution of non-linear differential equations are obtained through the set-up and solution of a number of successive eigenproblems. These eigenproblems can be regarded as a sequence whenever the solution…
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…
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…
In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…
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…
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…
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…
In this paper, we present a novel parallel augmented subspace method and build a package Parallel Augmented Subspace Eigensolver (PASE) for solving large scale eigenvalue problems by the massively parallel finite element discretization.…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which structure-preserving diagonalization of matrices of dimension N…
We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the…
We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and…
For several classes of mathematical models that yield linear systems, the splitting of the matrix into its Hermitian and skew Hermitian parts is naturally related to properties of the underlying model. This is particularly so for…
The FEAST eigensolver is extended to the computation of the singular triplets of a large matrix $A$ with the singular values in a given interval. The resulting FEAST SVDsolver is subspace iteration applied to an approximate spectral…
We propose HAMSI (Hessian Approximated Multiple Subsets Iteration), which is a provably convergent, second order incremental algorithm for solving large-scale partially separable optimization problems. The algorithm is based on a local…
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…
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…
Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace…