Modified GW method in electronic systems

Abstract

A modified $GW$ approximation to many-body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects the high-order connected correlation functions. A covariant (preserving the Ward identities due to the charge conservation) scheme for the two-body correlators is employed, which holds the relation between the charge correlator and the charge susceptibility. The method is tested on the two-dimensional one-band Hubbard model. The results are compared with exact diagonalization, the $GW$ approximation, the fluctuation-exchange (FLEX) theory, and determinantal Monte Carlo approach. The comparison for the (one-body) Green's function demonstrates that it is more precise in the strong-coupling regime (especially away from half filling) than the $GW$ and FLEX approximations, which have a similar complexity. More importantly, this method indicates a Mott-Hubbard gap as the Hubbard $U$ increases, whereas the $GW$ and FLEX methods fail. In addition, the charge correlator obtained from the covariant scheme not only holds the consistency of the static charge susceptibility, but also makes a significant improvement over the random phase approximation calculations.