Theory

Caution

This is draft documentation.

Note

INQ is under active development.

Total Energy

The total energy in Kohn-Sham DFT is,

(1)\[E_{total} = E_{kin} + E_{classical}[n_{el}] -E_{ion-self-interaction} +E_{xc}[n_el],\]

where \(E_{classical}\) is the classical interaction energy involving ions and electrons (ion-ion, ion-electron and electron-electron), given by