Category:DFT+U

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Revision as of 18:06, 6 April 2022 by Ftran (talk | contribs) (Ftran moved page Category:LSDA+U to Category:DFT+U)

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.

Pages in category "DFT+U"

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