Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis

DOI10.1016/j.cpc.2010.02.012zbMath1215.81146OpenAlexW2029889978MaRDI QIDQ536914

M. J. Rayson

Publication date: 31 May 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.02.012

zbMATH Keywords

filtrationrational approximationdiagonalisationGaussian orbitals

Mathematics Subject Classification ID

Uses Software

• LAPACK

Cites Work

• Rapid iterative method for electronic-structure eigenproblems using localised basis functions
• Finite-temperature evaluation of the Fermi density operator
• Algorithm 807
• Glued Matrices and the MRRR Algorithm
• Unnamed Item

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