Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

Marc Torrent, François Jollet, François Bottin, Gilles Zérah, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

446 Citations (Scopus)

Abstract

The projector augmented wave method (PAW), introduced for the first time by Blöchl [P. Blöchl, Phys. Rev. B 50 (1994) 17953], has been implemented in the ABINIT code [X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstaete, G. Zerah, F. Jollet, et al., Comput. Mater. Sci. 25 (2002) 478]. This implementation allows self-consistent calculations of the electronic structure of a periodic solid within the density functional theory (DFT), including the analytic calculation of forces and stresses. Geometry optimization and molecular dynamics are also available. We present here the details of the implementation, including the analytic formula for forces and stresses. Results concerning the study of iron under pressure are presented to validate the implementation.

Original languageEnglish
Pages (from-to)337-351
Number of pages15
JournalComputational Materials Science
Volume42
Issue number2
DOIs
Publication statusPublished - Apr 2008
Externally publishedYes

Keywords

  • Density functional theory
  • Electronic structure
  • Iron under pressure
  • PAW

Fingerprint

Dive into the research topics of 'Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure'. Together they form a unique fingerprint.

Cite this