Bartók, Albert P. and Yates, Jonathan R. (2019) Ultrasoft pseudopotentials with kinetic energy density support : implementing the Tran-Blaha potential. Physical Review B (Condensed Matter and Materials Physics), 99 (23). 235103. doi:10.1103/PhysRevB.99.235103 ISSN 1098-0121.

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Abstract

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the plane-wave–pseudopotential implementation of density functional theory. Having implemented kinetic energy augmentation and nonlinear core correction terms in the castep density functional package, we evaluate the validity of our approach by comparing the calculated electronic structure of isolated atoms and semiconductor crystals to all-electron benchmark calculations. Based on our results, we provide recommendations for the practical use of the Tran-Blaha exchange in plane-wave–pseudopotential codes.

Item Type:	Journal Article
Divisions:	Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Physics
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	1098-0121
Official Date:	3 June 2019
Dates:	Date Event 3 June 2019 Published
Volume:	99
Number:	23
Article Number:	235103
DOI:	10.1103/PhysRevB.99.235103
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

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