Projective block Lanczos algorithm for dense, Hermitian eigensystems

DOI10.1006/JCPH.1996.0050MaRDI QIDQ1913745zbMATH OpenOpenAlexFDO

Authors Frank Webster, Gen-Ching Lo

Publication date 2 July 1996

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

Full work available at URL https://doi.org/10.1006/jcph.1996.0050

zbMATH Keywords

clusters of magnetic dipolesdiatomic berylliumeigenvectorsextreme eigenvaluesHermitian matrixmany-body quantum mechanicsprojective block Lanczos algorithm

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical algorithms for specific classes of architectures (65Y10) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70)

Review text

The authors introduce the projective block Lanczos (PBL) algorithm for seeking extreme eigenvalues and eigenvectors of an \(N\times N\) Hermitian matrix and present examples and applications on various physical problems. The first example is drown from many-body quantum mechanics, specifically, clusters of magnetic dipoles. This one leads to sparse Hermitian matrices. Results are given for \(N\leq 16384\). The second example is the density functional theory of diatomic beryllium and \(\text{Be}_{13}\) clusters, using plane waves and including all electrons. This example is a dense, complex Hermitian, with all matrix elements nonzero. The goal of the research in this area is a block Lanczos algorithm using an accurate shift operator for large, dense eigensystem implemented on a distributed memory multiprocessor. The (here published) PBL algorithm and the evaluation of approximate spectral transforms are a step towards this goal for solving specific classes of physical problems.

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Cited in

(5)

• The block Lanczos algorithm and the calculation of matrix resolvents
• New methods for calculations of the lowest eigenvalues of the real symmetric generalized eigenvalue problem
• ABLE: An Adaptive Block Lanczos Method for Non-Hermitian Eigenvalue Problems
• The LAPW method with eigendecomposition based on the Hari-Zimmermann generalized hyperbolic SVD
• Block-oriented J-Jacobi methods for Hermitian matrices

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