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.

Keywords

PseudopotentialBasis (linear algebra)Convergence (economics)Plane wavePlane (geometry)Ab initioMaterials sciencePhysicsCondensed matter physicsStatistical physicsQuantum mechanicsMathematicsGeometry

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Projector augmented-wave method

Peter E. Blöchl

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...

1994 Physical review. B, Condensed matter 85109 citations

Publication Info

Year
1990
Type
article
Volume
41
Issue
2
Pages
1227-1230
Citations
2413
Access
Closed

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Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras et al. (1990). Optimized pseudopotentials. Physical review. B, Condensed matter , 41 (2) , 1227-1230. https://doi.org/10.1103/physrevb.41.1227

Identifiers

DOI
10.1103/physrevb.41.1227