Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

Jianwei Sun, Martijn Marsman, Gábor I. Csonka, Adrienn Ruzsinszky, Pan Hao, Yoon Suk Kim, Georg Kresse, John P. Perdew

Research output: Contribution to journalArticle

106 Citations (Scopus)

Abstract

The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient- approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the projector-augmented-wave (PAW) method, using a plane wave basis set. Both TPSS and revTPSS yield accurate atomization energies for the molecules in the AE6 set, better than those of the standard Perdew-Burke-Ernzerhof (PBE) generalized-gradient-approximation. For lattice constants and bulk moduli of 20 diverse solids, revTPSS performs much better than PBE, and on average as well as PBEsol and Armiento-Mattsson (AM05), GGAs designed for solids. The latter two overestimate the atomization energies for molecules to an unacceptable degree. However, the revTPSS presents only a slight improvement over PBEsol for the prediction of cohesive energies for solids, and some deterioration with respect to PBE. We also study the magnetic properties of Fe, for which both TPSS and revTPSS predict the right ground-state solid phase, the ferromagnetic body-centered-cubic (bcc) structure, with an accurate magnetic moment.

Original languageEnglish
Article number035117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number3
DOIs
Publication statusPublished - Jul 11 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method'. Together they form a unique fingerprint.

  • Cite this