QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mldavidhuang on January 11, 2012, 17:50

Title: Can van der Waals interaction included in the calculation?
Post by: mldavidhuang on January 11, 2012, 17:50

As van der waals force is dominant in layer graphene system? Dose ATK provide any routine to include van der waals interaction in the calculation? How much will the exclusion of van der waals interaction impact the accuracy of the result?

Title: Re: Can van der Waals interaction included in the calculation?
Post by: zh on January 13, 2012, 05:55

For your first question, it is true that van der waals force is a dominant one for layer interaction of graphene multilayers. The current version does not include the van der waals interaction.  For your last question, you may check the literature for such topic, e.g.,
MRS Bulletin, 35(6), 435-442.
The role of van der Waals interactions in organic adsorbates and organic/inorganic interfaces
http://www.fhi-berlin.mpg.de/th/publications/VdW-interfaces-MRS-2010.pdf (http://www.fhi-berlin.mpg.de/th/publications/VdW-interfaces-MRS-2010.pdf)