La aproximación LDA+U en la teoría DFT

Abstract

We discuss one of the methods currently used in the calculations of electronics, structural and magnetics properties etc, of atoms, molecules and solids that present the so called strong electron correlation (SEC). The method is based on the LDA+U approximation (Local Density Approximation + Hubbarb correction term) in the context of the density functionals (DFT), developed by Anisimov et al., in the 90's. The type of systems that present SEC are lanthanides compound (whose interest electrons are $4f)$, actinides (whose interest electrons are $5f)$, and compounds of element transition $(3d)$, in addition of some organic and carbon compounds, etc.