Ab initio calculations of electronic excitations: Collapsing spectral sums

J.A. Berger 1, 2, * Lucia Reining 1, 2 Francesco Sottile 1, 2
* Corresponding author
1 LSI - Laboratoire des Solides Irradiés
2 ETSF - European Theoretical Spectroscopy Facility
Abstract : We present a method for the evaluation of electronic excitations of advanced materials by reformulating spectral sum-over-states expressions such that only occupied states appear. All empty states are accounted for by one effective energy. Thus we keep the simplicity and precision of the sum-over-states approach while speeding up calculations by more than an order of magnitude. We demonstrate its power by applying it to the GW method, where a huge summation over empty states appears twice (screening and self-energy). The precision is shown for bulk Si and solid and atomic Ar. We then use it to determine the band gap of the technologically important oxide SnO2.
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https://hal-polytechnique.archives-ouvertes.fr/hal-00562657
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Submitted on : Thursday, February 3, 2011 - 5:13:12 PM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM

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J.A. Berger, Lucia Reining, Francesco Sottile. Ab initio calculations of electronic excitations: Collapsing spectral sums. Physical Review B : Condensed matter and materials physics, American Physical Society, 2010, 82, pp.041103(R). ⟨10.1103/PhysRevB.82.041103⟩. ⟨hal-00562657⟩

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