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) ''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 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).
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.



Pages in category "DFT+U"

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