
pmid: 10009549
A gradientless correlation functional is derived within the Kohn-Sham density-functional theory (DFT) based on a spin-polarized pair correlation function of Colle-Salvetti type. The functional involves explicitly only the antiparallel spin correlation while parallel-spin correlation is taken into account indirectly in a manner providing self-interaction-free results. Combined with the local-spin-density (LSD) exchange, and with the nonlocal exchange functional of Becke, the resulting DFT schemes are tested on a set of atoms and small molecules. Compared to experiment, the calculated correlation energies of molecules are on average better than those obtained by other functionals employed in the deMon code [A. St.-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990)]: Becke-Perdew (88) and Perdew-Wang (91). For atoms the correlation functional gives slightly worse results than Perdew-Wang (91), but substantially better than the LSD approximation. The corresponding binding energies are on average slightly better than those obtained by the existing gradient-corrected schemes and in excellent agreement with experiment.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 46 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
