Exact Coulomb cutoff technique for supercell calculations in two dimensions

Abstract

We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists of cutting off the long-range part of the interaction by modifying the expression for the Coulomb operator in reciprocal space. The physical result amounts in an effective screening of the spurious interactions originated by the presence of ghost periodic replicas of the system. This work extends a previous report C. A. Rozzi et al., Phys. Rev. B 73, 205119 2006 , where three-dimensional systems were considered. We show that the use of the cutoffs dramatically enhances the accuracy of the calculations, and it allows description of two-dimensional systems of reduced periodicity with substantially less computational effort. In particular, we consider quantum-dot arrays having potential applications in quantum information technology.