Category:DFT+U

Theoretical background

The semilocal LDA and GGA functionals often fail to describe systems with localized (strongly correlated) d and f-electrons (this manifests itself primarily in the form of unrealistic one-electron energies and too small magnetic moments). In some cases this can be remedied by introducing a strong intra-atomic interaction in a (screened) Hartree-Fock like manner, as an on-site replacement of the semilocal functional. This approach is commonly known as the DFT+U method (traditionally called L(S)DA+U).

${\displaystyle E_{\text{xc}}^{\text{DFT}+U} = E_{\text{xc}}^{\text{DFT}} + E_{\text{ee}} - E_{\text{dc}}}$

How to

DFT+U can be used by specifying the tags LDAU and LDAUTYPE in the INCAR file.