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

DOI10.1016/J.CPC.2020.107502MaRDI QIDQ6097960zbMATH OpenOpenAlexFDO

Authors A. L. Kutepov

Publication date 7 June 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1911.05633

zbMATH Keywords

electronic structurequasiparticle approximationself-consistent GW

Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

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.

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Cites work

• Linearized self-consistent quasiparticle GW method: application to semiconductors and simple metals

Cited in

(8)

• The GW space-time method for the self-energy of large systems
• Linearized self-consistent quasiparticle GW method: application to semiconductors and simple metals
• RTGW2020: an efficient implementation of the multi-orbital Gutzwiller method with general local interactions
• GW self-energy calculations for surfaces and interfaces
• Reproducibility in G₀ W₀ calculations for solids
• \texttt{Green/WeakCoupling}: implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
• Symmetry adaptation for self-consistent many-body calculations
• Numerical integration for ab initio many-electron self energy calculations within the GW approximation

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