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

DOI10.1016/j.cpc.2007.08.007zbMath1196.65075OpenAlexW2069602780MaRDI QIDQ710323

P. R. Briddon, M. J. Rayson

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

Gaussiandensity functional theorydiagonalizationdiagonalisationelectronic-structure

Mathematics Subject Classification ID

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

Related Items (5)

Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations ⋮ Iterative diagonalization in augmented plane wave based methods in electronic structure calculations ⋮ An approximate eigensolver for self-consistent field calculations ⋮ Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis ⋮ Ab initio molecular simulations with numeric atom-centered orbitals

Uses Software

• SIESTA

Cites Work

• Unnamed Item
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• A new method for diagonalising large matrices

This page was built for publication: Rapid iterative method for electronic-structure eigenproblems using localised basis functions