GGA+U + vdw
Posted: Thu Nov 27, 2014 3:23 pm
Dear Colleagues,
I am trying to simulate a system for which I need to consider both the van-der-Waals correction as well as the "+U" approach. From the description of the two methods ( +U, vdw) I believe that one can combine safely GGA+U and DFT-D3 ( Grimme approach to VDW). My question is : can one also combine GGA+U and vdw-DF ( Dion approach to VDW) ? Essentially this would lead to vdw-DF+U. I think this would not be correct, but I would like to know also the opinion of more experience users.
Thank you very much for any answer !
WIth all my best regards,
Eduard
I am trying to simulate a system for which I need to consider both the van-der-Waals correction as well as the "+U" approach. From the description of the two methods ( +U, vdw) I believe that one can combine safely GGA+U and DFT-D3 ( Grimme approach to VDW). My question is : can one also combine GGA+U and vdw-DF ( Dion approach to VDW) ? Essentially this would lead to vdw-DF+U. I think this would not be correct, but I would like to know also the opinion of more experience users.
Thank you very much for any answer !
WIth all my best regards,
Eduard