Constrained DFT (CDFT) with plane wave?

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Hi all,

I would like to know if the Constrained DFT is implemented within the plane wave basis in NWCHEM? If not, do you have a plan to implement it in the future? I think it will become attractive for people who want to study a charged system on surface or something like that. Thanks in advance.

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Hi Binjiang,

Currently the constrained DFT capability is implemented in the Gaussian basis set DFT code only. I know of no plans to implement this in the planewave codes.

Best wishes, Huub.


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