Nonlocality in the density-functional description of bonding in , , , and
- 15 February 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (6) , 2850-2854
- https://doi.org/10.1103/physrevb.37.2850
Abstract
The fully self-consistent implementation of the nonlocal-density functional of Langreth and Mehl has been used in conjunction with the augmented Gaussian method to calculate the potential-energy curves and dissociation energies of , , , and . The nonlocal functional gives ground-state potential-energy curves in very good agreement with experiment. We compare these nonlocal results with other local-density calculations, and examine the effect of nonlocal-potential self-consistency on the dissociation energy.
Keywords
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