Category:DFT+U

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Theoretical background

The semilocal LDA and GGA functionals often fail to describe systems with localized (strongly correlated) and -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 commonly known as the DFT+U method[1] (traditionally called LSDA+U).

How to

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



Pages in category "DFT+U"

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