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

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

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 kineti...

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Dades bibliogràfiques
Autors principals:	Bartók, A, Yates, J
Format:	Journal article
Idioma:	English
Publicat:	American Physical Society 2019

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