Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells

L Reining, G Onida, R W Godby

Research output: Contribution to journalArticlepeer-review

Abstract

We present a method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for eight or more silicon atoms per unit cell.

Original languageEnglish
Pages (from-to)R4301-R4304
Number of pages4
JournalPhysical Review B
Volume56
Issue number8
Publication statusPublished - 15 Aug 1997

Keywords

  • DIELECTRIC RESPONSE
  • BAND-GAPS
  • SEMICONDUCTORS
  • INSULATORS
  • ELECTRON
  • SOLIDS

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