Category:DFT+U: Difference between revisions
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Revision as of 18:06, 6 April 2022
Theoretical background
The L(S)DA often fails to describe systems with localized (strongly correlated) d and f-electrons (this manifests itself primarily in the form of unrealistic one-electron energies). 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 L(S)DA. This approach is commonly known as the L(S)DA+U method.
- L(S)DA (on-site interactions): LDAUTYPE.
How to
- L(S)DA (on-site interactions): LDAUTYPE.