Ab initio calculations of electronic excitations: Collapsing spectral sums

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.
Document type :
Journal articles
Complete list of metadatas

https://hal-polytechnique.archives-ouvertes.fr/hal-00562657
Contributor : Gaëlle Bruant <>
Submitted on : Thursday, February 3, 2011 - 5:13:12 PM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM

Identifiers

Collections

Citation

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⟩

Share

Metrics

Record views

150