We have recently proposed a simple and systematic approach to the generation of exchange-correlation functionals in density-functional theory by linear least-squares fitting to accurate thermochemical reference data. In a series of four publications, new functionals with gradient corrections of firs
Non-local corrections in density functional theory
โ Scribed by X.J. Chen; F. Toigo
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 396 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The local-density functional (LDF) theory does not accurately predict the total energy and the orbital energy of an atom, because of the incomplete cancellation of the self-interaction in the Coulomb integral by that in the exchange integral. Recent investigations showed that the agreement of the to
It is shown, by calculations in He and Ne with HF densities, that the improvement obtained when gradient corrections are added to the iocal approximation to the kinetic enegg, arises from a detailed improvement in the kinetic energy density. Approximate energy density functionals [l] have
Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage ( fullerene-like) isomers of Cl,,. In agreement with previous studies, the local density approximation yields the cage to be the most stable isome