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...
| Huvudupphovsmän: | , |
|---|---|
| Materialtyp: | Journal article |
| Språk: | English |
| Publicerad: |
American Physical Society
2019
|