QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kaypu on December 14, 2012, 10:14

Title: Question on Van der Waals potential in DFT-NEGF
Post by: kaypu on December 14, 2012, 10:14

Dear QuantumWise staff:

       i want to study the transport properties fo Li absorption in a few layer graphene, and Van der Waals interaction is important in multilayer graphene, it will change interlayer spacing of the multilayer graphene. using DFT-D, i can opt the system, for transport of DFT-NEGF, can ATK suit for the job? or modify the E_XC, maybe +empirical potential.

Regards

Title: Re: Question on Van der Waals potential in DFT-NEGF
Post by: perfetti on July 2, 2013, 16:40

I have the same question here:
Does the current version include the van der waals interaction? Thanks.

Title: Re: Question on Van der Waals potential in DFT-NEGF
Post by: zh on July 3, 2013, 04:19

Yes, it is not implemented.