HFALPHA: Difference between revisions
(Created page with "{{TAGDEF|HFALPHA|[real]|-1}} Description: {{TAG|HFALPHA}} specifies how the Coulomb kernel is approximated at G=0 when the Fock energy and the exchange potential are evaluate...") |
mNo edit summary |
||
| Line 5: | Line 5: | ||
For details we refer to {{TAG|HFRCUT}}. If the method of Massida, Posternak and Baldereschi is used [S. Massida, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993)], {{TAG|HFALPHA}} specifies the | For details we refer to {{TAG|HFRCUT}}. If the method of Massida, Posternak and Baldereschi is used [S. Massida, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993)], {{TAG|HFALPHA}} specifies the | ||
decay constant in the error-function-like charge distribution that is used to calculate the difference between the isolated probe charge and the periodically repeated probe charge in the homogenous background. The default for {{TAG|HFALPHA}} | decay constant in the error-function-like charge distribution that is used to calculate the difference between the isolated probe charge and the periodically repeated probe charge in the homogenous background. The default for {{TAG|HFALPHA}} | ||
is 6/sqrt({{TAG|ENMAX}})/(2 pi). | is 6/sqrt({{TAG|ENMAX}})/(2 pi) (in atomic units). | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 06:51, 27 April 2021
HFALPHA = [real]
Default: HFALPHA = -1
Description: HFALPHA specifies how the Coulomb kernel is approximated at G=0 when the Fock energy and the exchange potential are evaluated.
For details we refer to HFRCUT. If the method of Massida, Posternak and Baldereschi is used [S. Massida, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993)], HFALPHA specifies the decay constant in the error-function-like charge distribution that is used to calculate the difference between the isolated probe charge and the periodically repeated probe charge in the homogenous background. The default for HFALPHA is 6/sqrt(ENMAX)/(2 pi) (in atomic units).