Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

We compare the recently derived density-functional perturbation expressions within the projector augmented-wave (PAW) formalism to those found in the ultrasoft pseudopotential (USPP) framework, for the perturbations of the atomic-displacement type. As a preliminary step, we re-examine the correspondence of the two models in the unperturbed case, showing precisely the different kinds of dependencies of each physical quantity on a perturbation parameter. Then, we identify the different contributions for the first- and the second-order responses of the energy in both formalisms, pointing out the additional contributions in the PAW case. We complete also the formalism by providing nonvariational and variational second-order derivative expressions for PAW, and a variational second-order derivative expression for USPP.

Original languageEnglish
Article number035105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number3
DOIs
Publication statusPublished - 3 Jul 2008
Externally publishedYes

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