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

DOI10.1006/jcph.2002.7090zbMath0995.81549OpenAlexW2031350942MaRDI QIDQ697775

Eran Rabani, Sivan Toledo

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

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) Many-body theory; quantum Hall effect (81V70) Molecular physics (81V55)

Related Items (4)

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

Uses Software

• LAPACK
• mctoolbox
• SOLAR

Cites Work

• Locality of Reference in LU Decomposition with Partial Pivoting
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