Category:DFT+U: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
== 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 used by specifying the tags {{TAG|LDAU}} and {{TAG|LDAUTYPE}} in the {{FILE|INCAR}} file. | ||
---- | ---- | ||
[[Category:VASP|LDA+U]][[Category:Exchange-correlation functionals]] | [[Category:VASP|LDA+U]][[Category:Exchange-correlation functionals]] | ||
Revision as of 18:22, 6 April 2022
Theoretical background
The semilocal LDA and GGA functionals often fail to describe systems with localized (strongly correlated) d and f-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 a strong intra-atomic interaction in a (screened) Hartree-Fock like manner, as an on-site replacement of the semilocal functional. This approach is commonly known as the DFT+U method (traditionally called L(S)DA+U).
How to
DFT+U can be used by specifying the tags LDAU and LDAUTYPE in the INCAR file.