Abstract
For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange energy is used instead of the local density approximation (LDA) or generalized gradient approximation (GGA) functional, as suggested recently [P. Novák et al., Phys. Status Solidi B 243, 563 (2006)]. If this is done only inside the atomic spheres, using an augmented plane wave scheme, a significant simplification and reduction of computational cost is achieved with respect to the usual but costly implementation of the Hartree-Fock formalism in solids. Starting from this, we construct exchange-correlation energy functionals of the hybrid form like B3PW91, PBE0, etc. These functionals are tested on the transition-metal monoxides MnO, FeO, CoO, and NiO, and the results are compared with the LDA, GGA, , and experimental ones. The results show that the proposed method, which does not contain any system-dependent input parameter, gives results comparable or superior to the ones obtained with which is designed to improve significantly over the LDA and GGA results for systems containing strongly correlated electrons. The computational efficiency, similar to the one, and accuracy of the proposed method show that it represents a very good alternative to .
- Received 9 May 2006
DOI:https://doi.org/10.1103/PhysRevB.74.155108
©2006 American Physical Society