| 4:56:20 AM PDT - Thu, Jul 10th 2014 |
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Hi All,
I am new to DFT in general. I have some theoretical background, but not nearly enough to understand all of the details of the process. I see from the manual that there is a system: surface lattice structure, but then it says it isn't compatible with NWPW. I am interested in looking at 2d transition metal dichalcogenides and in particular the evolution of some of its electrical properties with layer number and orientation, is there any other way of doing this in NWChem? Seems like plane waves would be the way to go.
Thanks,
Chad
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