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

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.

arXiv comment19 pages, 12 figures

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Cited by in corpus (15)

• Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach
• Fully Self-Consistent Finite-Temperature $GW$ in Gaussian Bloch Orbitals for Solids
• Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials
• Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach
• Electronic structure of van der Waals ferromagnet CrI${}_3$ from self consistent vertex corrected GW approaches
• Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Spatial non-locality of electronic correlations beyond GW approximation
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Heating and cooling in self-consistent many-body simulations
• Symmetry adaptation for self-consistent many-body calculations
• Polarizable Continuum Models and Green's Function $\mathbf{GW}$ Formalism: On the Dynamics of the Solvent Electrons
• Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment
• GW space-time method: Energy band-gap of solid hydrogen
• Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formula