Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems

Fabien Bruneval, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

165 Citations (Scopus)

Abstract

The GW approximation to the electronic self-energy yields band structures in excellent agreement with experimental data. Unfortunately, this type of calculation is extremely cumbersome even for present-day computers. The huge number of empty states required both in the calculation of the polarizability and of the self-energy is a major bottleneck in GW calculations. We propose an almost costless scheme, which allows us to divide the number of empty states by about a factor of 5 to reach the same accuracy. The computational cost and the memory requirements are decreased by the same amount, accelerating all calculations from small primitive cells to large supercells.

Original languageEnglish
Article number085125
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number8
DOIs
Publication statusPublished - 22 Aug 2008
Externally publishedYes

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