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Applications of Padé approximants of type II in partitioning technique

Authors :
I. Røeggen
Source :
International Journal of Quantum Chemistry. 7:1193-1201
Publication Year :
1973
Publisher :
Wiley, 1973.

Abstract

Pade approximants of type II have been applied to solve equations of the type F(z) = 0. The method is compared with the first-order iteration procedure, the Aitken-Samuelson formula, and the Newton-Raphson tangential method. As a test example the partitioning technique in its most simple form is applied to the Hamiltonian of a rigid symmetric-top molecule in a static electric field. The proposed algorithm is found to be superior to the first-order procedure and the Aitken-Samuleson formula, and at least as effective as the Newton-Raphson method.

Details

ISSN :
00207608
Volume :
7
Database :
OpenAIRE
Journal :
International Journal of Quantum Chemistry
Accession number :
edsair.doi...........cbd3c0cb49ad8d07cf313cefee96c2fc
Full Text :
https://doi.org/10.1002/qua.560070614