Homeier, Herbert H. H. (1996) Correlation energy estimators based on Moller-Plesset perturbation theory. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 366 (3). pp. 161-171. ISSN 0166-1280
Full text not available from this repository.Abstract
Some methods for the convergence acceleration of the Moller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor that is optimized for the third order energy. In the fifth order case, the Feenberg series can be improved by order-dependent optimization of the parameter. Alternatively, one may use Pade approximants or a further method based on effective characteristic polynomials to accelerate the convergence of the perturbation series. Numerical evidence is presented that, besides the Feenberg-type approaches, suitable Pade approximants, and also the effective second order characteristic polynomial, are excellent tools for correlation energy estimation.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | FULL CONFIGURATION-INTERACTION; RAYLEIGH-SCHRODINGER PERTURBATION; SEQUENCE TRANSFORMATIONS; ELECTRON CORRELATION; GROUND-STATE; CONVERGENCE; SERIES; ACCELERATION; MODEL; CONSTRUCTION; convergence acceleration; effective characteristic polynomial; extrapolation; Feenberg series; many-body perturbation theory; Moller-Plesset series; Pade approximant |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Jun 2023 06:40 |
| Last Modified: | 29 Jun 2023 06:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51537 |
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