English

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

Materials Science 2020-08-05 v3

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 La2_{2}CuO4_{4} (up to 56 atoms) and SmB6_{6} illustrate the potential of the approach in computational material science.

Keywords

Cite

@article{arxiv.1911.05633,
  title  = {Self-consistent GW method: O(N) algorithm for polarizability and self energy},
  author = {Andrey L. Kutepov},
  journal= {arXiv preprint arXiv:1911.05633},
  year   = {2020}
}

Comments

19 pages, 12 figures

R2 v1 2026-06-23T12:14:42.204Z