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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

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📜 SIMILAR VOLUMES


Sixth-order many-body perturbation theor
✍ Zhi He; Dieter Cremer 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 943 KB

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

Sixth-order many-body perturbation theor
✍ Zhi He; Dieter Cremer 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 990 KB

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