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Orthogonalization of overlapping orbitals by optimal polynomials. I. Polynomials constructed from spectral radii
Author(s) -
Ra Øystein
Publication year - 1976
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100103
Subject(s) - orthogonalization , resolvent , mathematics , inverse , convergence (economics) , orthogonal polynomials , metric (unit) , jacobi polynomials , mathematical analysis , classical orthogonal polynomials , geometry , operations management , economics , economic growth
Inverses and inverse square roots of overlap matrices are approximated by polynomials constructed on the basis of an integral transform of the metric resolvent and Kublanovskaya's conformal mapping technique. Given reasonable upper and lower bounds for the support of the overlap matrix spectral distribution, the described expansions have significantly better convergence properties than the well known power series methods, yet retain the simplicity of these schemes.