Very large electronic structure calculations using an out-of-core filter-diagonalization method

DOI10.1006/JCPH.2002.7090zbMATH Open0995.81549OpenAlexW2031350942MaRDI QIDQ697775FDOQ697775

Authors: Sivan Toledo, Eran Rabani 

Publication date: 17 September 2002

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

Full work available at URL: https://semanticscholar.org/paper/d6235b3d5d99718800170a14ecf85e0c22c3d412

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zbMATH Keywords

Householder QR orthogonalization methodone-electron pseudopotential-based methods

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70)

Cites Work

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• Locality of Reference in LU Decomposition with Partial Pivoting

Cited In (4)

• Filters consist of a few resolvents to solve real symmetric definite generalized eigenproblems
• Backward error analysis of the AllReduce algorithm for Householder QR decomposition
• Shifted Cholesky QR for Computing the QR Factorization of Ill-Conditioned Matrices
• Computing Eigenvalues of Real Symmetric Matrices with Rational Filters in Real Arithmetic

Uses Software

• LAPACK
• mctoolbox
• SOLAR

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