Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors

The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation employed, with nonlocal hybrid functionals giving more accurate results than semilocal functionals. In this article, we benchmark performance Perdew-Burke-Ernzerhof (PBE), Tran-Blaha modified Becke-Johnson (TB-mBJ), and Heyd-Scuseria-Ernzerhof (HSE06) potentials for calculation perturbation theory. We introduce mstar60 dataset, which contains 60 derived from 18 semiconductors. ratio between experimental calculated is $1.70 \pm 0.20$ PBE, $0.76 0.04$ TB-mBJ, $0.99 HSE06. reveal that exchange in HSE06 enlarges optical transition matrix elements leading to superior masses. omission operator HSE leads serious errors. For PBE functional, errors bandgap partially cancel out TB-mBJ yields PBE-like paired realistic bandgaps a consistent overestimation However, if only limited computational resources are available, can be estimated multiplying factor 0.76. then compare metal dichalcogenide bulk monolayer materials: show changes important understanding layer-dependent mass renormalization.