U‐calculation of the LSDA + U functional using the hybrid B3LYP and HSE functionals

Abstract

AbstractWe generalize the DFT/SGGA + U (density functional theory (DFT) at the spin polarized generalized gradient approximation (SGGA) and the Hubbard‐U approximation) functional with a view to bring the calculated electronic band structures in agreement with experiment in an efficient way. We show the necessity of incorporating the different components of U, namely the Us/p/d‐terms, for the s, p, and d orbitals, to achieve this objective. The proposed generalization requires the knowledge of a few specific spectral features to which we fit the results of the DFT/SGGA + U calculations. In the absence of experimental data we use results obtained by more accurate ab initio calculations such as, the Becke 3‐parameter Lee Yang Parr (B3LYP) and the Heyd‐Scuseria‐Ernzerhof (HSE06) ones for fitting purposes. Application of the method to select materials shows it to be a relatively inexpensive and promising approach for obtaining excitation spectra of materials.