Category:DFT+U: Difference between revisions

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where <math>\hat{n}</math> is the on-site occupancy matrix of the <math>d</math> or <math>f</math> electrons. This approach is known as the DFT+U method (traditionally called LSDA+U{{cite|anisimov:prb:91|}} ).
where <math>\hat{n}</math> is the on-site occupancy matrix of the <math>d</math> or <math>f</math> electrons. This approach is known as the DFT+U method (traditionally called LSDA+U{{cite|anisimov:prb:91|}} ).


The first VASP DFT+U calculations, including some additional technical details on the VASP implementation, can be found in Ref. <ref name="rohrbach:jcp:03"/> (the original implementation was done by Olivier Bengone <ref name="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 <ref name="Bengone:prb:00"/> and Georg Kresse).


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

Revision as of 19:34, 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 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.