Quantitative criteria for transferable pseudopotentials in density functional theory

Ilya Grinberg, Nicholas J. Ramer, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail norm errors, and clear correlations emerge. These trends motivate our identification of two criteria for accurate transition metal pseudopotentials. We find that both the preservation of all-electron derivative of tail norm with respect to occupation and the preservation of all-electron derivative of eigenvalue with respect to occupation [Phys. Rev. B 48, 5031 (1993)] are necessary to give accurate bulk metal lattice constants and bulk moduli. We also show how the fairly wide range of lattice constant and bulk modulus results found in the literature can be easily explained by pseudopotential effects.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number20
DOIs
StatePublished - 3 May 2001
Externally publishedYes

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