I aim to do a HF-like calculation on a 2D graphene layer. What is the number of electrons per cell?
Edit: There are six carbon atoms per cell.
I did some searching and found that a unit cell of graphene contains two atoms, with each each hexagonal mer consisting of 6 atoms of carbon.
There's a helpful diagram here:
It is noted that this is for neutral graphene rather than GO, rGO, Bilayer, et al.
I've also constructed the following Google search syntax to help you find literature on the subject:
(graphene) AND (Hartree-Fock OR HF) AND (unit cell) AND (Density Functional Theory OR DFT) AND PySCF
Please note that PySCF is open-source. If you have a preferred alternative, swap it out.