Lattice density-functional theory of surface melting: the effect of a square-gradient correction
โ Scribed by Prestipino, Santi
- Book ID
- 111688477
- Publisher
- Institute of Physics
- Year
- 2003
- Tongue
- English
- Weight
- 325 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0953-8984
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๐ SIMILAR VOLUMES
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
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