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van der Waals interaction
Posted: Fri Feb 03, 2006 1:57 pm
by jlrch
Hello,
is anybody aware of an existing or planned VASP module/extension for computing systems with vdW interactions?
Thanks a lot.
- Jose Luis
van der Waals interaction
Posted: Mon Feb 06, 2006 9:33 am
by Veronika
You can't describe vdW interactions within DFT. So I don't think so.
van der Waals interaction
Posted: Fri Feb 10, 2006 2:12 pm
by jlrch
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
van der Waals interaction
Posted: Mon Feb 13, 2006 7:59 am
by Veronika
Sorry for the obviously too short answer, I agree with you.