Category:DFT+U: Difference between revisions
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== Theoretical background == | == Theoretical background == | ||
The semilocal LDA and GGA functionals often fail to describe systems with localized (strongly correlated) | The semilocal LDA and GGA functionals often fail to describe systems with localized (strongly correlated) <math>d</math> and <math>f</math>-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 <math>d</math> or <math>f</math> atom a strong intra-atomic interaction in a simplified (screened) Hartree-Fock like manner, as an on-site replacement of the semilocal functional. This approach is commonly known as the DFT+U method{{cite|anisimov:prb:91|}} (traditionally called L(S)DA+U). | ||
:<math>E_{\text{xc}}^{\text{DFT}+U} = E_{\text{xc}}^{\text{DFT}} + E_{\text{ee}} - E_{\text{dc}}</math> | :<math>E_{\text{xc}}^{\text{DFT}+U} = E_{\text{xc}}^{\text{DFT}} + E_{\text{ee}} - E_{\text{dc}}</math> | ||
Revision as of 18:43, 6 April 2022
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. This approach is commonly known as the DFT+U method[1] (traditionally called L(S)DA+U).
How to
DFT+U can be used by specifying the tags LDAU and LDAUTYPE in the INCAR file.