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Improved SCF convergence acceleration
Author(s) -
Pulay P.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030413
Subject(s) - quadratic growth , convergence (economics) , acceleration , subspace topology , mathematics , algorithm , computer science , mathematical optimization , physics , mathematical analysis , quantum mechanics , economics , economic growth
An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent ( QC – SCF ) method of Bacskay.