Hartree potential contour diagram using SE method

[Wanzhi Qiu]

Hi, could anyone help on getting a Hartree potential contour diagram of a graphene nano-ribbon? I can see that using DFT one can get the effective potential (i.e., Hartree potential + EC potential). Is there a way to compute only the Hartree potential and plot it, using a SE method? Thanks a lot.

[Anders Blom]

Yes, you can compute and visualize the ExternalPotential, both for DFT and Huckel.

[Wanzhi Qiu]

Hi Anders, thanks very much for your help. I tried to use the ExternalPotential as advised to calculate the Hartree potential of a graphene ribbon with zero bias voltage using the DFTB method, the resulted plot is just a plane with uniform color (ie one value). This is very different from Hartree potential figures published in the literature that have may varying values across the ribbon. Any further advice? Thanks and regards, wanzhi.

[Anders Blom]

My mistake - I was tricked by a small typo in our docstrings. Sorry! You want the ElectrostaticDifferencePotential.

[Wanzhi Qiu]

Hi Anders, I calculated the ElectostaticDfferencePotential using DFT, and the result is still different from the Hartree potential plot I was expecting. Probably something is wrong with my expectation. Many thanks.

[Anders Blom]

It may be different from your expectation because after all it is the potential corresponding to the difference density. There is current no way to obtain the full electron density for the SE methods, and thus no way to obtain the full Hartree potential. We have recorded a feature request for this.