Kats, Danylo and Usvyat, Denis and Loibl, Stefan and Merz, Thomas and Schuetz, Martin (2009) Comment on "Minimax approximation for the decomposition of energy denominators in Laplace-transformed Moller-Plesset perturbation theories" [J. Chem. Phys. 129, 044112 (2008)]. JOURNAL OF CHEMICAL PHYSICS, 130 (12): 127101. ISSN 0021-9606
Full text not available from this repository. (Request a copy)Abstract
The recently proposed minimax quadrature for Laplace-transformed energy denominators in second order Moller-Plesset perturbation theory is compared to the conventionally used least-squares quadrature. Our test calculations show that the quality of the least-squares quadrature is not inferior compared to minimax. Its computational overhead (required to determine points and weights of the quadrature) is clearly insignificant relative to the subsequent MP2 calculation. For high accuracy and all-electron calculations (correlated core) good starting guesses for the roots are essential.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | electron correlations; Laplace transforms; least squares approximations; organic compounds; perturbation theory |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 Aug 2023 07:53 |
| Last Modified: | 03 Aug 2023 07:53 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29254 |
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