A new algorithm for the symmetric (Löwdin) orthonormalization
Peter Scharfenberg · International Journal of Quantum Chemistry · 1977
Abstract A new method for the numerical calculation of (inverse) square roots of real symmetric matrices is proposed. Simplicity of the algorithm, good numerical accuracy, short computational time and the possibility to solve the problem in an (n, n) array are some of its features; in addition a new theoretical view on this problem is presented.