about the weak interactions

Message

lgxyz · #1 Post by **lgxyz** » Wed Oct 20, 2010 6:46 am

hi, everyone, if the weak interactions were considerated using vasp, the binding energies are often underestimated. Could anyone give some suggestions? Many many thanks!

forsdan · #2 Post by **forsdan** » Wed Oct 20, 2010 10:58 am

I presume you are talking about dispersion interactions (van der waals forces), which are important e.g. for the interplanar bonding in graphite and the bonding in many molecular crystals. If you want to take such interactions into account I recommend you to read up on the literature on van der waals functionals. There is a lot of work going on in this area.

Please also see this thread:

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.5552

Cheers,
/Dan