Block iterative eigensolvers for sequences of correlated eigenvalue problems

DOI10.1016/j.cpc.2013.06.017zbMath1349.81016arXiv1206.3768OpenAlexW2132171904MaRDI QIDQ340074

Mohammad Hasan, M. Dambrine

Publication date: 11 November 2016

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

Full work available at URL: https://arxiv.org/abs/1206.3768

zbMATH Keywords

density functional theoryblock iterative eigensolverseigensolver performanceFLAPWsequence of generalized eigenproblems

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Related Items (4)

The high relative accuracy of the HZ method ⋮ High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods ⋮ A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering ⋮ On the quadratic convergence of the complex HZ method for the positive definite generalized eigenvalue problem

Uses Software

• LAPACK
• ScaLAPACK
• WIEN2k
• FLEUR
• exciting
• Elk
• PARSEC

Cites Work

• Unnamed Item
• PRIMME
• Correlations in sequences of generalized eigenproblems arising in density functional theory
• A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• Block Krylov-Schur method for large symmetric eigenvalue problems
• Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
• A Krylov--Schur Algorithm for Large Eigenproblems
• Numerical Methods for Large Eigenvalue Problems
• A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
• LAPACK Users' Guide
• ScaLAPACK Users' Guide
• Decay Properties of Spectral Projectors with Applications to Electronic Structure

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