Accurate surface and adsorption energies from many-body perturbation theory
✍ Scribed by Schimka, L.; Harl, J.; Stroppa, A.; Grüneis, A.; Marsman, M.; Mittendorfer, F.; Kresse, G.
- Book ID
- 109934799
- Publisher
- Nature Publishing Group
- Year
- 2010
- Tongue
- English
- Weight
- 256 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1476-1122
- DOI
- 10.1038/nmat2806
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📜 SIMILAR VOLUMES
A comparison of sixth-order Mdler-Plesset perturbation energies (MP6) with the corresponding full configuration interaction (FCI) energies shows that in the case of equilibrium geometries MP6 values differ by just 1.7 mhartree. MP6 correlation energies turn out to be important for systems with oscil
The general expression for the sixth-order Msller-Plesset (MP6) energy, E(MP6), has been dissected in the principal part d and the renormalization part 9. Since 2 contains unlinked diagram contributions, which are canceled by corresponding terms of the principal part d, E(MP6) has been derived solel