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

Journal of Mathematical Chemistry

Volumn 49, Issue 9, 2011, Pages 1889-1914

  Rohwedder, Thorsten ^a   Schneider, Reinhold ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Acceleration; Broyden's method; DIIS; Electronic structure calculation; GMRES; Hartree Fock; Newton's method; Nonlinear equations; Quantum chemistry; SCF algorithms

Indexed keywords

EID: 80052260621     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10910-011-9863-y     Document Type: Article

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