where 𝜐(𝒓) is the field generated by the presence of the nuclei that acts on the total electron density. The exchange-correlation potential 𝜐 1& (𝒓), can take many different forms in DFT. In this work, we rely on the now classical Perdew-Burke-Ernzerhof (PBE) approximation. Finally, the spatial resolution of the electron repulsion energy 𝐽[𝜌] is identical to Eq. ( )