# Dispersion correction and band structure

Let's say I optimized geometry with PBE+D3. I want to carry out band structure calculation with HSE06, should I add the dispersion correction to the band structure calculation or not?

I tried both and in two cases I got the equivalent band structures. So;

$$\tag{1} \textrm{Graphene}_{GO}^{\textrm{PBE-D3}} + \textrm{Graphene}_{BS}^{\textrm{HSE06-D3}} = \textrm{Graphene}_{GO}^{\textrm{PBE-D3}} + \textrm{Graphene}_{BS}^{\textrm{HSE06}}$$

I assume that dispersion correction affects bandstructure due to optimized geometry. So it really does not have any effect on a single point band structure calculation. If it's like that why in some papers, it shows for example as: PBE+D3 or HSE06+D3. If I just use dispersion correction at the geometry optimization level, still can I put HSE06+D3 on the figure, or should I add the dispersion correction to the band structure calculation even it does not have any effect.

• +1, I have just made some edits to make the equation look nicer, as you can see here: mattermodeling.stackexchange.com/posts/4316/revisions. Perhaps you can change the subscripts that way too! Feb 8 '21 at 17:56
• You are correct. The dispersion correction affects the geometry alone, it doesn't have any effect in an scf/bands calculation. I think I have seen papers that say 'HSE+D3' and some papers which just state that the D3 correction was used and then just specify 'HSE'. So I think it's just a matter of choice. Feb 8 '21 at 18:21