van der Waals interaction

Message

jlrch · #1 Post by **jlrch** » Fri Feb 03, 2006 1:57 pm

Hello,

is anybody aware of an existing or planned VASP module/extension for computing systems with vdW interactions?

Thanks a lot.

- Jose Luis

Veronika · #2 Post by **Veronika** » Mon Feb 06, 2006 9:33 am

You can't describe vdW interactions within DFT. So I don't think so.

jlrch · #3 Post by **jlrch** » Fri Feb 10, 2006 2:12 pm

I suppose you mean: not if using standard local and semi-local exchange-correlation functionals. But at least as an approximation [see for instance PRL 92, 246401 (2004)] it is possible to include non-local corrections. I just wanted to know if somebody has already done that.

- Jose Luis

Veronika · #4 Post by **Veronika** » Mon Feb 13, 2006 7:59 am

Sorry for the obviously too short answer, I agree with you.