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Validation of pseudopotential calculations for the electronic band gap of solids

Authors: P. Borlido, J. Doumont, F. Tran, M.A.L. Marques, and S. Botti

Ref.: J. Chem. Theor. Comput. 16, 3620-3627 (2020)

Abstract: Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic calculations using few popular semi-local exchange-correlation functionals, while pseudopotentials based on more modern functionals, like meta-GGA and hybrid functionals, or for many-body methods, such as GW, are often not available. Because of this, employing pseudopotentials created with inconsistent exchange-correlation functionals has become a common practice. Our aim is to quantify systematically the error in the determination of the electronic band gap when cross-functional pseudopotential calculations are performed. To this end we compare band gaps obtained with norm-conserving pseudopotentials or the projector-augmented wave method with all-electron calculations for a large dataset of 473 solids. We focus in particular on density functionals that were designed specifically for band-gap calculations. On average, the absolute error is about 0.1 eV, yielding absolute relative errors in the 5-10\% range. Considering that typical errors stemming from the choice of the functional are usually larger, we conclude that the effect of choosing an inconsistent pseudopotential is rather harmless for most applications. However, we find specific cases where absolute errors can be larger than 1 eV, or others where relative errors can amount to a large fraction of the band gap.

Citations: 0 (Google scholar)

DOI: 10.1021/acs.jctc.0c00214

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	doi = {10.1021/acs.jctc.0c00214},
	url = {https://doi.org/10.1021%2Facs.jctc.0c00214},
	year = 2020,
	month = {may},
	publisher = {American Chemical Society ({ACS})},
	volume = {16},
	number = {6},
	pages = {3620--3627},
	author = {Pedro Borlido and Jan Doumont and Fabien Tran and Miguel A. L. Marques and Silvana Botti},
	title = {Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids},
	journal = {Journal of Chemical Theory and Computation}