A new local density functional approach for the calculation of correlation energies of many-electron atomic systems is proposed by using the exact results for the correlation energy of a two-electron system bound by a harmonic oscillator external potential. This is motivated by the fact that the cor
A new approach to a non-local density functional for the calculation of electron correlation energies
β Scribed by C. Sommers; S. Doniach; C. Fu
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 266 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0921-4526
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Second-order correlation energies for atoms and molecules are calculated wth a novel vm~ond functional that 1s closely related to the one used before but neglects the most rlmc-consuming terms Consequently much Luger basis sets could be used Results for He, Be, Hz and LiH obtained wth an cxphc~tly
In this article, we propose a new molecular orbital program for allelectron calculation of proteins which is based on density functional theory. To carry it Ε½ . out in a fully analytical way, we adopted the pure-analytical X β£ method and modified it for saving a lot of memories for large-scale calcu
A new integrated technique employing the capped subsystem strategy of the IMOMO method is used as a way to include electron correlation (configuration mixing) in a molecular subsystem without requiring a transformation to localized orbitals. We obtain good results for bond energies that require a co