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Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential

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 isol...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1103/physrevb.99.235103

Authors


Bartók, AP More by this author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Oxford college:
St Edmund Hall
Publisher:
American Physical Society Publisher's website
Journal:
Physical Review B Journal website
Volume:
99
Issue:
23
Pages:
Article: 235103
Publication date:
2019-06-03
Acceptance date:
2019-05-17
DOI:
EISSN:
2469-9969
ISSN:
2469-9950
Pubs id:
pubs:1019573
URN:
uri:8fab80b7-74d5-4a3c-abef-9ddbe0d3b7cc
UUID:
uuid:8fab80b7-74d5-4a3c-abef-9ddbe0d3b7cc
Local pid:
pubs:1019573
Language:
English

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