Solution of the \(k\)-th eigenvalue problem in large-scale electronic structure calculations

DOI10.1016/j.jcp.2018.06.002zbMath1415.65088arXiv1710.05134OpenAlexW2766597226WikidataQ129728383 ScholiaQ129728383MaRDI QIDQ2425290

Shao-Liang Zhang, Takeo Hoshi, Yuto Miyatake, Tomohiro Sogabe, Dongjin Lee

Publication date: 26 June 2019

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

Full work available at URL: https://arxiv.org/abs/1710.05134

zbMATH Keywords

Lanczos methodgeneralized eigenvalue problemelectronic structure calculationsspectral bisectionsparse direct linear solver

Mathematics Subject Classification ID

Computational methods for sparse matrices (65F50) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Applications to the sciences (65Z05)

Related Items

On convergence of MRQI and IMRQI methods for Hermitian eigenvalue problems ⋮ An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations ⋮ k-ep ⋮ Iterative refinement for symmetric eigenvalue decomposition. II. Clustered eigenvalues ⋮ Numerical aspect of large-scale electronic state calculation for flexible device material

Uses Software

• LAPACK
• ScaLAPACK
• MUMPS
• JDQR
• FEAST
• JDQZ
• ELPA
• lobpcg.m

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