Improving the efficiency of G0W0 calculations with approximate spectral decompositions of dielectric matrices

Yang, Han; Govoni, Marco; Galli, Giulia

doi:10.1063/1.5126214

Title: Improving the efficiency of G₀W₀ calculations with approximate spectral decompositions of dielectric matrices

Journal Article · 13 December 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5126214 · OSTI ID:1595951

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Univ. of Chicago, IL (United States). Pritzker School of Molecular Engineering
Univ. of Chicago, IL (United States). Pritzker School of Molecular Engineering; Argonne National Lab. (ANL), Lemont, IL (United States)

Recently, it was shown that the calculation of quasiparticle energies using the G₀W₀ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb interaction in terms of the eigenstates of the static dielectric matrix. Avoiding the evaluation of virtual electronic states leads to improved efficiency and ease of convergence of G₀W^{0 calculations. Here, we propose a further improvement of the efficiency of these calculations, based on an approximation of density-density response functions of molecules and solids. The approximation relies on the calculation of a subset of eigenvectors of the dielectric matrix using the kinetic operator instead of the full Hamiltonian, and it does not lead to any substantial loss of accuracy for the quasiparticle energies. The computational savings introduced by this approximation depend on the system, and they become more substantial as the number of electrons increases.}

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1595951

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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