Publication
Physical Review B
Paper

Optimized pseudopotentials

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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. © 1990 The American Physical Society.

Date

15 Jan 1990

Publication

Physical Review B

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