How can I run a simulation with LDA+U in SIESTA?

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LDA+U (DFT+U) functionality was implemented in SIESTA 4.1.

LDA (or GGA) is supplemented with a Hubbard-like term to have a better description of the effect of electron-electron interactions in a localized atomic shell of a particular atom in the solid. This approach reduces the problem of self-interaction and it is particulary useful when treating strongly correlated systems.

You can learn how to introduce the U in one of the self-explained SIESTA tutorials collected in Prof. Javier Junquera’s web page,


SIMUNE has also developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. How to run LDA+U in SIESTA is addressed in one of them. link