Self-consistent GW method: O(N) algorithm for polarizability and self energy

Andrey L. Kutepov

doi:10.1016/j.cpc.2020.107502

paper

Self-consistent GW method: O(N) algorithm for polarizability and self energy

arXiv:1911.05633 · doi:10.1016/j.cpc.2020.107502

Abstract

An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the system size. Altogether the computational time scaling was measured to be between linear and quadratic in the applications to silicon supercells with up to 72 atoms. Application to such materials as paracostibite CoSbS, supercells of La $_{2}$ CuO $_{4}$ (up to 56 atoms) and SmB $_{6}$ illustrate the potential of the approach in computational material science.

19 pages, 12 figures