Optimized pseudopotentials

TY - JOUR

T1 - Optimized pseudopotentials

AU - Rappe, Andrew M.

AU - Rabe, Karin M.

AU - Kaxiras, Efthimios

AU - Joannopoulos, J. D.

PY - 1990

Y1 - 1990

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000824211&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000824211&partnerID=8YFLogxK

U2 - https://doi.org/10.1103/PhysRevB.41.1227

DO - https://doi.org/10.1103/PhysRevB.41.1227

M3 - Article

VL - 41

SP - 1227

EP - 1230

JO - Physical Review B

JF - Physical Review B

SN - 0163-1829

IS - 2

ER -