Category:DFT+U: Difference between revisions
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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). | 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). | ||
:<math>E_{\text{xc}}^{\text{PBE}+U} = E_{\text{xc}}^{\text{PBE}} + E_{\text{ee}} - E_{\text{dc}}</math> | |||
== How to == | == How to == | ||
Revision as of 18:29, 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.