A note on Löwdin orthogonalization and the square root of a positive self‐adjoint matrix
D. F. Scofield · International Journal of Quantum Chemistry · 1973
Abstract 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.