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Can we outperform the DIIS approach for electronic structure calculations?
Author(s) -
Cancès Eric,
Le Bris Claude
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)79:2<82::aid-qua3>3.0.co;2-i
Subject(s) - convergence (economics) , electronic structure , computer science , field (mathematics) , class (philosophy) , algorithm , chemistry , computational chemistry , artificial intelligence , mathematics , pure mathematics , economics , economic growth
This article regroups various results on self‐consistent field algorithms for computing electronic structures of molecular systems. The first part deals with the convergence properties of the “conventional” Roothaan algorithm and of the level‐shifting algorithm. In the second part, a new class of algorithms is introduced, for which convergence is guaranteed by mathematical arguments. Computational performance on various test problems is reported; advantages of this new approach are demonstrated. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 82–90, 2000