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Padé algorithm for the computation of static and dynamic second‐order properties by large‐scale CI expansion
Author(s) -
Bendazzoli G. L.,
Evangelisti S.,
Ortolani F.
Publication year - 1980
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/qua.560180605
Subject(s) - computation , convergence (economics) , perturbation theory (quantum mechanics) , mathematics , scale (ratio) , order (exchange) , perturbation (astronomy) , algorithm , computer science , physics , quantum mechanics , finance , economics , economic growth
Abstract By introducing a finite basis, the inhomogeneous equations of perturbation theory are approximated by systems of linear equations. We present and discuss a Padé‐type algorithm suitable for large‐order systems and having better convergence properties than the classical Jacobi procedure.