Examination of high-throughput hybrid calculations using coarser reciprocal space meshes

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12 Scopus citations

Abstract

High-throughput density functional theory calculations have been typically performed with reduced accuracy and notable error in the band gap. Here we suggest several approaches to calculate the optoelectronic properties by using coarser k-point meshes for the Fock exchange potential. In our benchmark calculations, we were able to obtain the optical properties of zinc-blende and wurtzite materials with reasonable accuracy. We also propose an approach of high-throughput calculations using a pre-converged wavefunction by the reduced k-point meshes for the Fock exchange and performing the subsequent non-self-consistent-field calculations.

Original languageEnglish
Pages (from-to)379-383
Number of pages5
JournalCurrent Applied Physics
Volume20
Issue number3
DOIs
StatePublished - Mar 2020
Externally publishedYes

Keywords

  • Density functional theory
  • Dielectric constant
  • Electronic band gap
  • High-througput
  • Hybrid density functional theory

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