The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Høst, Stinne ^a   Olsen, Jeppe ^a   Jansík, Branislav ^a   Thøgersen, Lea ^a   Jørgensen, Poul ^a   Helgaker, Trygve ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

MATRIX ALGEBRA; MOLECULAR PHYSICS; OPTIMIZATION; SURFACE STRUCTURE;

COST-EFFICIENT; DIRECT INVERSION; ENERGY MINIMUM; HARTREE-FOCK; KOHN-SHAM DENSITY; LARGE SYSTEMS; MATRIX MULTIPLICATIONS; NOVEL METHODS; NUMERICAL EXAMPLES; SADDLE POINTS; TRUST REGIONS;

ITERATIVE METHODS;

EID: 52949120659     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2974099     Document Type: Article

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