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A note on Löwdin orthogonalization and the square root of a positive self-adjoint matrix (1973)

Scofield, D. F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 561-568

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A quadratically convergent process using a continued fraction method for finding the square root of the overlap matrix used in Löwdin orthogonalization is presented. The continued fraction method is compared to several other methods for finding the square root of a matrix. The method is found to be more efficient than the other methods when high accuracy is desired.

Additional Material: 1 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560070311

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