Gradient-free exchange-correlation functional beyond the local-spin-density approximation
Authors:
- 1 November 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 50 (5) , 3766-3774
Abstract
The gradient-free correlation functional derived in a previous work [E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1993)] is combined with two different exchange counterparts—the standard local-spin-density (LSD) exchange and a modified LSD exchange derived in the spirit of the local thermodynamic approach in density-functional theory (DFT). These exchange-correlation schemes are tested on a set of small molecules. The obtained binding energies are on average comparable to those of the gradient-corrected ones used currently in the DFT code dem o n. The equilibrium geometries produced by our functionals are superior and on average very close to the experimental ones. The required computer time is comparable to that of the Vosko, Wilk, and Nusair LSD scheme [Can. J. Phys. 58, 1200 (1980)].Keywords
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