Projector augmented-wave approach to density-functional perturbation theory

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

The density-functional theory total energy within the projector-augmented wave formalism is expressed in a form suitable for application of the variation-perturbation formalism. We derive the corresponding expressions up to the third order. The much deeper complexity of the projector-augmented wave formalism, compared to the norm-conserving pseudopotential case, implies the introduction of several new notations. However, the structure of the resulting formalism is quite similar, and should be as useful, accurate, and widely applicable.

Original languageEnglish
Article number235101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number23
DOIs
Publication statusPublished - 2006
Externally publishedYes

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