Embedding scaling relations in Padé approximants: Detours to tame divergent perturbation series
Article first published online: 23 FEB 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 7, pages 916–924, 5 April 2013
How to Cite
Dhatt, S. and Bhattacharyya, K. (2013), Embedding scaling relations in Padé approximants: Detours to tame divergent perturbation series. Int. J. Quantum Chem., 113: 916–924. doi: 10.1002/qua.24025
- Issue published online: 20 FEB 2013
- Article first published online: 23 FEB 2012
- Manuscript Accepted: 29 DEC 2011
- Manuscript Revised: 12 DEC 2011
- Manuscript Received: 17 OCT 2011
- CSIR (S.D.)
- perturbation series;
- Padé approximants;
A divergent perturbation series is known to yield very unreliable results for observables even at moderate coupling strengths. One of the most popular techniques in handling such series is to express them as rational functions, but it is often faithful only for small coupling. We outline here how one can gain considerable advantages in the large-coupling regime by properly embedding known asymptotic scaling relations for selected observables during construction of the aforesaid Padé approximants. Three new bypass routes are explored in this context. The first approach involves a weighted geometric mean of two neighboring PA. The second idea is to consider series for specific ratios of observables. The third strategy is to express observables as functionals of the total energy in the form of series expansions. Symanzik's scaling relation, and the virial and Hellmann–Feynman theorems, are used at appropriate places to aid each of the strategies. Pilot calculations on the ground-state perturbation series of certain observables for the quartic anharmonic oscillator problem reveal readily the benefit and novelty. © 2012 Wiley Periodicals, Inc.