is there any possible to includ vdw functional in the HSE calculation
Posted: Mon Apr 16, 2012 4:59 am
i want to conduct a HSE calculation to get a corrected gap, But if i include vdw functional, the crystall cell parameter may close to the experimental value. so i want use vdw functional in our calcualtion.
As we know, the vdw functional use its exchange functional.while, the HSE use PBE functional. So it seems not possible to achieve my aim?
Any one would give me a better solution to my pracical calculation?
As we know, the vdw functional use its exchange functional.while, the HSE use PBE functional. So it seems not possible to achieve my aim?
Any one would give me a better solution to my pracical calculation?