Diagonalization-free initial guess to SCF calculations for large molecules

Chemical Physics Letters

Volumn 424, Issue 4-6, 2006, Pages 420-424

  Szekeres, Zsolt ^a   Mezey, Paul G ^b,c   Surján, Péter R ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b Advanced Computation and Visualization Centre   (Canada)

^c INSTITUTE FOR ADVANCED STUDY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; ITERATIVE METHODS; MATRIX ALGEBRA; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; DENSITY MATRIX; MATRIX ASSEMBLER; MATRIX DIAGONALIZATION;

MACROMOLECULES;

EID: 33745028587     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.04.089     Document Type: Article

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