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

DOI10.1016/J.JCP.2018.06.002zbMATH Open1415.65088arXiv1710.05134OpenAlexW2766597226WikidataQ129728383 ScholiaQ129728383MaRDI QIDQ2425290FDOQ2425290

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

Publication date: 26 June 2019

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

Abstract: We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $nimesn$ large sparse matrices. In electronic structure calculations, several properties of materials, such as those of optoelectronic device materials, are governed by the eigenpair with a material-specific index $k.$ We present a three-stage algorithm for computing the $k$-th eigenpair with validation of its index. In the first stage of the algorithm, we propose an efficient way of finding an interval containing the $k$-th eigenvalue $(1llklln)$ with a non-standard application of the Lanczos method. In the second stage, spectral bisection for large-scale problems is realized using a sparse direct linear solver to narrow down the interval of the $k$-th eigenvalue. In the third stage, we switch to a modified shift-and-invert Lanczos method to reduce bisection iterations and compute the $k$-th eigenpair with validation. Numerical results with problem sizes up to 1.5 million are reported, and the results demonstrate the accuracy and efficiency of the three-stage algorithm.

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

zbMATH Keywords

generalized eigenvalue problemLanczos methodelectronic 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)

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Cited In (8)

• An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations
• Iterative refinement for symmetric eigenvalue decomposition. II. Clustered eigenvalues
• Numerical aspect of large-scale electronic state calculation for flexible device material
• A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
• Large-scale semidefinite programs in electronic structure calculation
• k-ep
• On convergence of MRQI and IMRQI methods for Hermitian eigenvalue problems
• An interior eigenvalue problem from electronic structure calculations

Uses Software

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

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