| Issue |
ESAIM: M2AN
Volume 34, Number 4, July/August 2000
|
|
|---|---|---|
| Page(s) | 749 - 774 | |
| DOI | https://doi.org/10.1051/m2an:2000102 | |
| Published online | 15 April 2002 | |
On the convergence of SCF algorithms for the Hartree-Fock equations
1
CERMICS, École Nationale des Ponts et Chaussées,
6 et 8 avenue Pascal, Cité Descartes, 77455 Champs-sur-Marne
Cedex 2, France. (cances@cermics.enpc.fr)
2
CERMICS, École Nationale des Ponts et Chaussées,
6 et 8 avenue Pascal, Cité Descartes, 77455 Champs-sur-Marne
Cedex 2, France. (lebris@cermics.enpc.fr)
Received:
October
1998
Revised:
3
March
2000
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.
Mathematics Subject Classification: 35P30 / 65C20 / 65K10 / 81-08 / 81Q05 / 81Q10
Key words: Nonlinear eigenvalue problem / Hartree-Fock equations / self-consistent field / convergence analysis.
© EDP Sciences, SMAI, 2000
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.