An analysis for the DIIS acceleration method used in quantum chemistry calculations

DOI10.1007/s10910-011-9863-yzbMath1252.81135OpenAlexW1983354332WikidataQ56432068 ScholiaQ56432068MaRDI QIDQ652719

Reinhold Schneider, Thorsten Rohwedder

Publication date: 15 December 2011

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-011-9863-y

zbMATH Keywords

Newton's methodGMRESaccelerationnonlinear equationsquantum chemistryBroyden's methodHartree-Fockelectronic structure calculationSCF algorithms

Mathematics Subject Classification ID

Molecular physics (81V55)

Related Items

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Uses Software

• GMRES
• ABINIT
• NWChem

Cites Work

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