✦ LIBER ✦
Orthogonalization of overlapping orbitals by optimal polynomials. I. Polynomials constructed from spectral radii
✍ Scribed by Øystein Ra
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 624 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
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.