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The LDA and semilocal GGA functionals often fail to describe systems with localized (strongly correlated) or electrons (this manifests itself primarily in the form of unrealistic one-electron energies or too small magnetic moments). In some cases this can be remedied by introducing on the or atom a strong intra-atomic interaction in a simplified (screened) Hartree-Fock like manner (), as an on-site replacement of the LDA/GGA functional:

where is the double-counting term and is the on-site occupancy matrix of the or electrons. This approach is known as the DFT+U method (traditionally called LSDA+U[1]).

The first VASP DFT+U calculations, including some additional technical details on the VASP implementation, can be found in Ref. [2] (the original implementation was done by Olivier Bengone [3] and Georg Kresse).

For more details, read the article about the formalism of the DFT+U method.

How to

DFT+U can be switched on with the LDAU tag, while the LDAUTYPE tag determines the DFT+U flavor that is used. LDAUL specifies the -quantum number for which the on-site interaction is added, and the effective on-site Coulomb and exchange interactions are set (in eV) with the LDAUU and LDAUJ tags, respectively. Note that it is recommended to increase LMAXMIX to 4 for d-electrons or 6 for f-elements.


Pages in category "DFT+U"

The following 7 pages are in this category, out of 7 total.