Built-in B3PW91 and B3LYP functionals

mosahhar
2013-06-24
2013-06-27
  • mosahhar

    mosahhar - 2013-06-24

    Dear Elk developers,
    First of all, I should appreciate you for this nice and powerful code. Then as a request, I would suggest you to include B3PW91 and B3LYP(including VWN5) hybrid functionals as built-in functionals in Elk code, however, if possible. These functionals are turned out to be very efficient both in structural and electronic properties (esp. band gaps for semiconductors).
    Once again, I appreciate you
    Thank you in advance
    Mosahhar

     
  • Markus

    Markus - 2013-06-25

    Dear Mosahhar,

    the forthcoming release of elk allows you to do hybrid functional calculations via libxc, which includes these functionals.

    You can have quite accurate band gaps cheaper, however. Use the Tran-Blaha modified Becke-Johnson potential, see the example "Si-meta-GGA".

    Regards,
    Markus

     
  • Mosahhar

    Mosahhar - 2013-06-27

    Dear Markus
    Thank you for your answer and help.

    Regards
    Mosahhar

     

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