Category:DFT+U: Difference between revisions
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== Theoretical background == | == Theoretical background == | ||
The | 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). | ||
*L(S)DA (on-site interactions): {{TAG|LDAUTYPE}}. | *L(S)DA (on-site interactions): {{TAG|LDAUTYPE}}. | ||
Revision as of 18:17, 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).
- L(S)DA (on-site interactions): LDAUTYPE.
How to
- L(S)DA (on-site interactions): LDAUTYPE.