On the convergence of SCF algorithms for the Hartree-Fock equations
Open Access
- 1 July 2000
- journal article
- Published by EDP Sciences in ESAIM: Mathematical Modelling and Numerical Analysis
- Vol. 34 (4), 749-774
- https://doi.org/10.1051/m2an:2000102
Abstract
The present work is a mathematical analysis of two algorithms, namely the Roothaan and the level-shifting algorithms, commonly used in practice to solve the Hartree-Fock equations. The level-shifting algorithm is proved to be well-posed and to converge provided the shift parameter is large enough. On the contrary, cases when the Roothaan algorithm is not well defined or fails in converging are exhibited. These mathematical results are confronted to numerical experiments performed by chemists.Keywords
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