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...

書目詳細資料
Main Authors:	Bartók, A, Yates, J
格式:	Journal article
語言:	English
出版:	American Physical Society 2019

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