Category:DFT+U: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 4: Line 4:


The first VASP DFT+U calculations, including some additional technical details on the VASP implementation, can be found in Ref. {{cite|rohrbach:jcp:03}} (the original implementation was done by Olivier Bengone {{cite|Bengone:prb:00}} and Georg Kresse).
The first VASP DFT+U calculations, including some additional technical details on the VASP implementation, can be found in Ref. {{cite|rohrbach:jcp:03}} (the original implementation was done by Olivier Bengone {{cite|Bengone:prb:00}} and Georg Kresse).
More detail about the formalism of the HF method and hybrids can be found [[DFT+U: formalism|here]].


==How to==
==How to==

Revision as of 07:24, 11 April 2022

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 HF method and hybrids can be found here.

How to

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

References


Pages in category "DFT+U"

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