Category:DFT+U: Difference between revisions

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==How to==
==How to==
DFT+U can be switched on with the {{TAG|LDAU}} tag in the {{FILE|INCAR}} file, while the {{TAG|LDAUTYPE}} tag determines the DFT+U flavor that is used. The effective on-site Coulomb and exchange interactions are set (in eV) with the {{TAG|LDAUU}} and  {{TAG|LDAUJ}} tags, respectively.
DFT+U can be switched on with the {{TAG|LDAU}} tag and the {{TAG|LDAUTYPE}} tag determines the DFT+U flavor that is used. {{TAG|LDAUL}} specifies the <math>l</math>-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 {{TAG|LDAUU}} and  {{TAG|LDAUJ}} tags, respectively.


== References ==
== References ==

Revision as of 07:36, 19 October 2023

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 the case of systems with electrons). 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).

More detail about the formalism of the DFT+U method can be found here.

How to

DFT+U can be switched on with the LDAU tag and 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.

References


Pages in category "DFT+U"

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