Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations

DOI10.1016/J.CPC.2012.01.002MaRDI QIDQ1948839zbMATH OpenOpenAlexFDO

Authors Eiji Tsuchida, Yoong-Kee Choe

Publication date 25 April 2013

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2012.01.002

zbMATH Keywords

eigenvaluesnumerical examplesconjugate gradient methoddiagonalizationsymmetric matriceselectronic structure calculationsmixed precision

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15)

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Cites work

• scientific article; zbMATH DE number 274399 (Why is no real title available?)
• A Jacobi--Davidson Iteration Method for Linear Eigenvalue Problems
• A Trace Minimization Algorithm for the Generalized Eigenvalue Problem
• Accelerating scientific computations with mixed precision algorithms
• Accuracy and effectiveness of preconditioned conjugate gradient algorithms for large and ill-conditioned problems
• Electronic Structure
• Exploiting Mixed Precision for Computing Eigenvalues of Symmetric Matrices and Singular Values
• Improving the Accuracy of Computed Eigenvalues and Eigenvectors
• Limited-Memory Reduced-Hessian Methods for Large-Scale Unconstrained Optimization
• Numerical methods for electronic structure calculations of materials
• On conjugate gradient-like methods for eigen-like problems
• On the limited memory BFGS method for large scale optimization
• Templates for the Solution of Algebraic Eigenvalue Problems
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• The trace minimization method for the symmetric generalized eigenvalue problem

Cited in

(8)

• Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
• Mixed precision algorithms in numerical linear algebra
• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
• A Fast Iterative Algorithm for Near-Diagonal Eigenvalue Problems
• Exploiting Mixed Precision for Computing Eigenvalues of Symmetric Matrices and Singular Values
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
• Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
• Fast Diagonalization of Large and Dense Complex Symmetric Matrices, with Applications to Quantum Reaction Dynamics

Describes a project that uses

Uses Software

• ITER-REF
• JDQZ
• JDQR
• L-BFGS
• BLAS
• LAPACK

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