Can we outperform the DIIS approach for electronic structure calculations?

International Journal of Quantum Chemistry

Volumn 79, Issue 2, 2000, Pages 82-90

  Cancès, Eric ^a   Le Bris, Claude ^a  

^a UNIVERSITÉ PARIS EST   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; ELECTRONIC STRUCTURE; ITERATIVE METHODS; QUANTUM THEORY;

DIRECT INVERSION IN THE ITERATIVE SUBSPACE (DIIS) METHOD;

MOLECULAR PHYSICS;

EID: 0033690777     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)79:2<82::AID-QUA3>3.0.CO;2-I     Document Type: Article

References (14)

1. Roothaan, C. C. J. Rev Mod Phys 1451, 23, 69-89.
2. Saunders, V. R.; Hillier, I. H. Int J Quantum Chem 1973, 7, 699-705.
3. Pulay, P. J Comput Chem 1982, 3, 556-560.
4. McWeeny, R. Methods of Molecular Quantum Mechanics; Academic Press: New York, 1992.
5. Cancès, E. In Mathematical Models and Methods for ab initio Quantum Chemistry; Defranceschi, M.; Le Bris, C., Eds.; Lecture Notes in Chem.; Springer: Berlin, to appear.
6. Cancès, E.; Le Bris, C. Math Model Num Anal, to appear.
7. Zerner, M. C.; Hehenberger, M. Chem Phys Lett 1979, 62, 550-554.
8. Lions, P.-L. Comm Math Phys 1987, 109, 33-97.
9. Frisch, A.; Frisch, M. J. Gaussian 98 User's Reference; Gaussian Inc.: Pittsburgh, PA, 1999.
10. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Kpmaromi, I.; Gomperts, G.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Rev.); Gaussian Inc.: Pittsburgh, PA, 1998.
11. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd Ed.; Gaussian Inc.: Pittsburgh, PA, 1996.
12. Bacskay, G. B. Chem Phys 1961, 61, 385-404.
13. Challacombe, M.; Schwegler, E. J Chem Phys 1997, 106, 5526-5536.
14. Daniels, A. D.; Scuseria, G. E. J Chem Phys 1999, 110, 1321-1328.