Solution of large eigenvalue problems in electronic structure calculations

DOI10.1007/BF01731934zbMath0862.65059MaRDI QIDQ1923878

S. Öǧüt, Yousef Saad, Andreas Stathopoulos, James R. Chelikowsky, Kesheng Wu

Publication date: 13 October 1996

Published in: BIT (Search for Journal in Brave)

zbMATH Keywords

matrix methodsparallel processingcondensed matter physicselectronic structure calculationslarge, symmetric eigenvalue problems

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Estimates of eigenvalues in context of PDEs (35P15) Parallel numerical computation (65Y05) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Related Items

Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes, Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations, The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot, A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems, Efficiently preconditioned inexact Newton methods for large symmetric eigenvalue problems, The nonlinear eigenvalue problem, Generalized Block Tuned Preconditioners for SPD Eigensolvers, State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems, Computational Materials Science and Engineering, Cucheb: a GPU implementation of the filtered Lanczos procedure, Solving large nonlinear generalized eigenvalue problems from density functional theory calculations in parallel, Efficient computation of the coupling matrix in time-dependent density functional theory, Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation, Tuned preconditioners for the eigensolution of large SPD matrices arising in engineering problems

Uses Software

• P-SPARSLIB
• PVM
• LPARX
• DVDSON

Cites Work

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• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix
• Design of an iterative solution module for a parallel sparse matrix library (P\_SPARSLIB)
• Generalizations of Davidson’s Method for Computing Eigenvalues of Sparse Symmetric Matrices
• Multilevel Filtering Preconditioners: Extensions to More General Elliptic Problems
• Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
• The Lanczos Algorithm with Selective Orthogonalization
• The Davidson Method
• The Numerical Solution of Schrödinger's Equation