Mueller, Carsten and Usvyat, Denis and Stoll, Hermann (2011) Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal. PHYSICAL REVIEW B, 83 (24): 245136. ISSN 2469-9950, 2469-9969
Full text not available from this repository. (Request a copy)Abstract
The correlation contribution to the cohesive energy of the Ar face-centered cubic (fcc) crystal has been evaluated within periodic and finite cluster models, using wave-function-based correlation techniques. The periodic local second-order Moller-Plesset perturbation (MP2) method is compared, in terms of accuracy and efficiency, to the incremental scheme employing standard MP2, local MP2, and local coupled cluster [CCSD(T)] methods. Three different finite cluster models of increasing complexity have been used in the incremental calculations. The local MP2 treatment is found to be relatively insensitive to the choice of the cluster model, and it is shown that within the LMP2 treatment virtually identical results can be expected from the periodic and different incremental calculations. Moreover, the two approaches can be considered as complementary: The periodic treatment allows for a relatively inexpensive reference, while further improvement of the level of correlation treatment and the size of one-particle basis sets is achieved more easily within the incremental scheme.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COUPLED-CLUSTER THEORY; CORRELATION-ENERGY; BASIS-SETS; SYSTEMS; ATOMS; MP2; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Jun 2020 06:30 |
| Last Modified: | 09 Jun 2020 06:30 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20643 |
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