Category:DFT+U: Difference between revisions

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==How to==
==How to==
DFT+U can be used by specifying the tags {{TAG|LDAU}} and {{TAG|LDAUTYPE}} in the {{FILE|INCAR}} file.
DFT+U can be switched on with the tag {{TAG|LDAU}} in the {{FILE|INCAR}} file, while the tag {{TAG|LDAUTYPE}} determines the DFT+U flavor that is used.





Revision as of 20:02, 6 April 2022

Theoretical background

The semilocal LDA and 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 and 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 semilocal functional (double-counting term ):

where 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).

How to

DFT+U can be switched on with the tag LDAU in the INCAR file, while the tag LDAUTYPE determines the DFT+U flavor that is used.



Pages in category "DFT+U"

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