First-principles calculation of electronic excitations in solids with SPEX

Abstract

We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies.

12 pages including 6 figures

References in corpus (8)

• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Maximally Localized Wannier Functions within the FLAPW formalism
• Adequacy of Approximations in GW Theory
• Wannier-function approach to spin excitations in solids
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
• Dielectric anisotropy in the GW space-time method
• Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
• Quasiparticle Calculations for Point Defects on Semiconductor Surfaces

Cited by in corpus (5)

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• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Strong magnon softening in tetragonal FeCo compounds