Quasiparticle self-consistent GW method: a short summary

We have developed a quasiparticle self-consistent GW method (QSGW), which is a new self-consistent method to calculate the electronic structure within the GW approximation. The method is formulated based on the idea of a self-consistent perturbation; the non-interacting Green function G⁰, which is the starting point for GWA to obtain G, is determined self-consistently so as to minimize the perturbative correction generated by GWA. After self-consistency is attained, we have G⁰, W (the screened Coulomb interaction) and G self-consistently. This G⁰ can be interpreted as the optimum non-interacting propagator for the quasiparticles.

We will summarize some theoretical discussions to justify QSGW. Then we will survey results which have been obtained up to now: e.g., band gaps for normal semiconductors are predicted to a precision of 0.1–0.3 eV; the self-consistency including the off-diagonal part is required for NiO and MnO; and so on. There are still some remaining disagreements with experiments; however, they are very systematic, and can be explained from the neglect of excitonic effects.