Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method

Abstract

We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized muffin-tin orbitals (MTOs) simultaneously. We call this PMT-QSGW. Because of the two kinds of augmented bases, we have efficient description of one-particle eigenfunctions in materials with small number of basis functions. In QSGW, we have to treat a static non-local exchange-correlation potential, which is generated from the self-energy. We expand the potential in the highly localized MTOs. This allows us to make stable interpolation of the self-energy in the whole Brillouin zone. In addition, we have improved the offset-Γ method for the Brillouin zone integration, so that we take into account the anisotropy of the screened Coulomb interaction in the calculation of the self-energy. For GaAs and cubic SiO2 , we checked convergence of calculated band gaps on cutoff parameters. PMT-QSGW is implemented in a first-principles electronic structure package ecalj, which is freely available from github.

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• Accurate optical properties from first principles: a Quasiparticle Self consistent GW plus Bethe-Salpeter Equation approach
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• Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials
• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• All-electron quasi-particle self-consistent $GW$ band structures for SrTiO${}_3$ including lattice polarization corrections in different phase
• Lattice polarization effects on the screened Coulomb interaction $W$ of the GW approximation
• Spin wave dispersion of 3d ferromagnets based on QSGW calculations
• Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials
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• Ultrathin 2D-oxides: a perspective on fabrication, structure, defect, transport, electron and phonon properties
• Formulation of the augmented plane-wave and muffin-tin orbital method
• Quasiparticle self-consistent GW calculation of Sr${}_2$RuO${}_4$ and SrRuO${}_3$:
• Model-mapped RPA for determining the effective Coulomb interaction
• Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles
• Magnetic force theory combined with quasi-particle self-consistent GW method
• A finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
• Accurate determination of the Fermi surface of tetragonal FeS via quantum oscillation measurements and quasiparticle self-consistent \textit{GW} calculations
• Real space representation of the quasiparticle self-consistent $GW$ self-energy and its application to defect calculations
• Non-linear extension of the dynamical linear response of spins; extended Heisenberg model