BigDFT

Hybrid Functionals question

Asked by Jean-François Joly

From the documentation, I see that hybrid functionals are available (for example B3LYP that is very popular in chemistry) through the libXC library. I was wondering if you were aware of any group that tried using them with bigDFT and if pseudopotentials were generated for this type of functional.

Thank you

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Luigi Genovese (luigi-genovese) said : 		#1

Dear Jean-François,

yes Hybrid Functionals are available, only in PBE0 and B3LYP flavor however (also Hartree-Fock is possible, see tutorials).
They have been used in different BigDFT papers since two to three years. I know at least three references.

Concerning PSP, however, there have been no explicit generation in Hybrid Functionals as the PSP generator is not handling exact exchange. We normally use PBE PSPs for PBE0 calculations and BLYP psps for B3LYP, thought the latter choice is less justified than the former.

Do not hesitate in coming back to us for any further questions.

Many thanks

Luigi

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