A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

DOI10.1016/j.jcp.2015.02.030zbMath1349.65133arXiv1407.7506MaRDI QIDQ349770

Eugene Vecharynski, Chao Yang, John Ernest Pask

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1407.7506

zbMATH Keywords

density functional theory based electronic structure calculations; preconditioned eigenvalue solvers

Mathematics Subject Classification ID

65F15: Numerical computation of eigenvalues and eigenvectors of matrices

15B57: Hermitian, skew-Hermitian, and related matrices

65F08: Preconditioners for iterative methods

Uses Software

• ScaLAPACK
• PETSc
• BLOPEX
• ABINIT
• Quantum Espresso
• Elemental
• Qbox
• ELPA
• lobpcg.m