Article

2019; 20(3): 379-383

Published online December 30, 2019 https://doi.org/10.1016/j.cap.2019.12.007

Copyright © The Korean Physical Society.

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

Park J.-S.

Department of Physics, Kyungpook National University, Daegu, 41566, South Korea; Department of Materials, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom

Correspondence to:Park, Ji-Sang
Department of Physics, Kyungpook National University

Received: September 2, 2019; Accepted: December 23, 2019

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. © 2019

Keywords: Density functional theory, Dielectric constant, Electronic band gap, High-througput, Hybrid density functional theory

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