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

2019/11/30 by Andrey Kutepov, Andrey L. Kutepov · 1 citation
Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Code (set theory) #Computational physics #Computer science #Energy (signal processing) #Geometry #High-pressure geophysics and materials #Linear scale #Mathematics #Molecule #Optoelectronics #Physics #Physics of Superconductivity and Magnetism #Polarizability #Quadratic equation #Quantum electrodynamics #Quantum mechanics #Scaling #Self consistent #Self-energy #Silicon #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.cpc.2020.107502

published as Computer Physics Communications 257 (2020) 107502 · 19 pages, 12 figures

openalex created_date 2019/11/22 · arxiv created 2020/07/14 · openalex publication_date 2020/07/27 · arxiv updated 2020/08/05 · openalex updated_date 2026/08/05

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 La₂CuO₄ (up to 56 atoms) and SmB₆ illustrate the potential of the approach in computational material science.

Citations

• Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide
• Generalized Gradient Approximation Made Simple
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

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• Self-consistent GW via conservation of spectral moments