van der Waals interaction

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jlrch
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van der Waals interaction

#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
Last edited by jlrch on Fri Feb 03, 2006 1:57 pm, edited 1 time in total.

Veronika
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van der Waals interaction

#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.
Last edited by Veronika on Mon Feb 06, 2006 9:33 am, edited 1 time in total.

jlrch
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van der Waals interaction

#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
Last edited by jlrch on Fri Feb 10, 2006 2:12 pm, edited 1 time in total.

Veronika
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van der Waals interaction

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

Sorry for the obviously too short answer, I agree with you.
Last edited by Veronika on Mon Feb 13, 2006 7:59 am, edited 1 time in total.

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