Optimized pseudopotentials. Rappe, A. M., Rabe, K. M., Kaxiras, E., & Joannopoulos, J. D. Physical Review B, 41(2):1227–1230, 1990.
Paper doi abstract bibtex 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.
@article{rappe_optimized_1990,
title = {Optimized pseudopotentials},
volume = {41},
url = {http://link.aps.org/doi/10.1103/PhysRevB.41.1227},
doi = {10.1103/PhysRevB.41.1227},
abstract = {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.},
number = {2},
urldate = {2016-07-21},
journal = {Physical Review B},
author = {Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.},
year = {1990},
keywords = {RRKJ},
pages = {1227--1230},
}
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