Implementation of the modified Becke-Johnson meta-GGA functional in Quantum Espresso

Abstract

In this paper we present an implementation of the modified Becke–Johnson meta-GGA functional (TB09) in the PWSCF program of Quantum ESPRESSO package via the Libxc library. Using the functionals of TB09 we calculated the band gaps of some semiconductors and compared the resultswith previous calculations and experiments. We showed that combining GGA pseudo-potential with TB09 functionals would improve greatly the band gaps compared with the GGA calculations. The details of our implementation and code samples are also given. © 2013 Elsevier B.V. All rights reserved.

DOI: 10.1016/j.cpc.2013.02.020

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@article{Germaneau2013ImplementationOT, title={Implementation of the modified Becke-Johnson meta-GGA functional in Quantum Espresso}, author={{\'E}ric Germaneau and Gang Su and Qing-Rong Zheng}, journal={Computer Physics Communications}, year={2013}, volume={184}, pages={1697-1700} }