Category:DFT+U

Theoretical background

The L(S)DA often fails to describe systems with localized (strongly correlated) d and f-electrons (this manifests itself primarily in the form of unrealistic one-electron energies). 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 L(S)DA. This approach is commonly known as the L(S)DA+U method.

• L(S)DA (on-site interactions): LDAUTYPE.

How to

• L(S)DA (on-site interactions): LDAUTYPE.