Rapid iterative method for electronic-structure eigenproblems using localised basis functions

DOI10.1016/J.CPC.2007.08.007MaRDI QIDQ710323zbMATH OpenOpenAlexFDO

Authors M. J. Rayson, P. R. Briddon

Publication date 18 October 2010

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

Full work available at URL https://doi.org/10.1016/j.cpc.2007.08.007

zbMATH Keywords

density functional theorydiagonalisationdiagonalizationelectronic-structureGaussian

Mathematics Subject Classification ID

Preconditioners for iterative methods (65F08) Numerical computation of eigenvalues and eigenvectors of matrices (65F15)

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Cites work

• A new method for diagonalising large matrices
• Numerical methods for large eigenvalue problems
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration

Cited in

(11)

• Low complexity algorithms for electronic structure calculations
• Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
• Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
• An approximate eigensolver for self-consistent field calculations
• Optimized local basis set for Kohn-Sham density functional theory
• scientific article; zbMATH DE number 2160354 (Why is no real title available?)
• scientific article; zbMATH DE number 2206815 (Why is no real title available?)
• Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis
• An analysis for the DIIS acceleration method used in quantum chemistry calculations
• Ab initio molecular simulations with numeric atom-centered orbitals

Describes a project that uses

Uses Software

• SIESTA

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