Author Topic: Question on Van der Waals potential in DFT-NEGF  (Read 3321 times)

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Offline kaypu

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Question on Van der Waals potential in DFT-NEGF
« 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 EXC, maybe +empirical potential.

Regards

Offline perfetti

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Re: Question on Van der Waals potential in DFT-NEGF
« Reply #1 on: July 2, 2013, 16:40 »
I have the same question here:
Does the current version include the van der waals interaction? Thanks.

Offline zh

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Re: Question on Van der Waals potential in DFT-NEGF
« Reply #2 on: July 3, 2013, 04:19 »
Yes, it is not implemented.