Thick-restart Lanczos method for electronic structure calculations

DOI10.1006/jcph.1999.6306zbMath0963.82048OpenAlexW2044378346MaRDI QIDQ1819081

A. Canning, Horst D. Simon, Kesheng Wu, Lin-Wang Wang

Publication date: 5 July 2001

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

Full work available at URL: https://digital.library.unt.edu/ark:/67531/metadc709430/

zbMATH Keywords

Schrödinger equationeigenvalue problemselectronic structure calculationrestarted Lanczos methodempirical pseudopotential methoddynamic restarting schemessemiconductor nanosystemsthick-restart technique

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Statistical mechanics of semiconductors (82D37)

Related Items

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory, A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems, Quantum spin solver near saturation: \(\mathrm{QS}^3\), Computing extremal eigenvalues for three-dimensional photonic crystals with wave vectors near the Brillouin zone center, Parallel empirical pseudopotential electronic structure calculations for million atom systems, Algorithms for the evolution of electronic properties in nanocrystals, A dynamic thick restarted semi-refined ABLE algorithm for computing a few selected eigentriplets of large nonsymmetric matrices, A thick-restart Lanczos type method for Hermitian \(J\)-symmetric eigenvalue problems, Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation, RESCU: a real space electronic structure method, The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software

Uses Software

• eigs
• TRLan
• ARPACK
• IRAM

Cites Work

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• Analysis of the symmetric Lanczos algorithm with reorthogonalization methods
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• Super-matrix methods
• An implicit restarted Lanczos method for large symmetric eigenvalue problems
• Implicit Application of Polynomial Filters in a k-Step Arnoldi Method
• The Lanczos Algorithm with Selective Orthogonalization
• ARPACK Users' Guide
• Dynamic Thick Restarting of the Davidson, and the Implicitly Restarted Arnoldi Methods
• On restarting the Arnoldi method for large nonsymmetric eigenvalue problems