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

Computer Physics Communications

Volumn 181, Issue 6, 2010, Pages 1051-1056

  Rayson, M J ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

Diagonalisation Diagonalization; Filtration; Gaussian orbitals; Rational approximation

Indexed keywords

BASIS SETS; EFFICIENT METHOD; GAUSSIAN ORBITALS; GAUSSIANS; KOHN SHAM EQUATIONS; LOCALISATION; ON THE FLIES; RATIONAL APPROXIMATIONS;

APPROXIMATION ALGORITHMS;

RATIONAL FUNCTIONS;

EID: 77950519326     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.02.012     Document Type: Article

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