Phys. Rev. B 41, 1227–1230 (1990)Optimized pseudopotentialsSee Also: Erratum
A plane-wave basis has great advantages for many calculations in the physics solids. To apply this basis to a wider class of materials, the atomic characteristic of a pseudopotential is identified which leads to rapid convergence in the solid, and a new method for generating pseudopotentials optimized according to this criterion is shown. As a test case, an ab initio plane-wave basis determination of the structural properties of fcc copper is performed. The results indicate that these optimized pseudopotentials will facilitate study of transition metals and first-row nonmetals. © 1990 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.41.1227
DOI:
10.1103/PhysRevB.41.1227
PACS:
71.10.+x, 71.20.Ad, 71.25.Pi
See AlsoErratum: Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, and J. D. Joannopoulos, Erratum: Optimized pseudopotentials [Phys. Rev. B 41, 1227 (1990)], Phys. Rev. B 44, 13175 (1991). |
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