In particular, the DNN-based Hohenberg-Kohn map serves as a physical, external potential constraint on ψ (i.e., the Kohn-Sham molecular orbitals) in learning the energy functional E = F[ψ] based on ...
The neighbouring molecules are weakly coupled, which implies that electrons can tunnel between them, but there is no significant hybridization of the different molecular orbitals. This type of ...