Self-consistent first-principles method for extended Hubbard interactions

We present an efficient self-consistent first-principles computational approach that extends the density functional theory plus on-site interaction (DFT+U) method further to include inter-site Hubbard Coulomb interaction (V). The extended DFT+U +V method is suitable to calculate electronic structures of periodic systems with various interactions with disparate spatial ranges. It has been known that typical computational methods for DFT+U and DFT+U+V require additional set of computations to obtain U and (or) V. In this presentation, we suggest a scheme to compute the Hubbard parameters self-consistently and ab initio without additional computations for a set of parameters of U and V. A few examples of calculations of energy bands for semiconductors and insulators will also be presented.