Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Borlido P, Aull T, Huran AW, Tran F, Marques MAL, Botti S (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Chemical Theory and Computation American Chemical Society

Book Volume: 15

Pages Range: 5069-5079

Journal Issue: 9

DOI: 10.1021/acs.jctc.9b00322

Abstract

We compile a large data set designed for the efficient benchmarking of exchange-correlation functionals for the calculation of electronic band gaps. The data set comprises information on the experimental structure and band gap of 472 nonmagnetic materials and includes a diverse group of covalent-, ionic-, and van der Waals-bonded solids. We used it to benchmark 12 functionals, ranging from standard local and semilocal functionals, passing through meta-generalized-gradient approximations, and several hybrids. We included both general purpose functionals, like the Perdew-Burke-Ernzerhof approximation, and functionals specifically crafted for the determination of band gaps. The comparison of experimental and theoretical band gaps shows that the modified Becke-Johnson is at the moment the best available density functional, closely followed by the Heyd-Scuseria-Ernzerhof screened hybrid from 2006 and the high-local-exchange generalized-gradient approximation.

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE) Technische Universität Wien / Vienna University of Technology AT Austria (AT)

How to cite

APA:

Borlido, P., Aull, T., Huran, A.W., Tran, F., Marques, M.A.L., & Botti, S. (2019). Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids. Journal of Chemical Theory and Computation, 15(9), 5069-5079. https://doi.org/10.1021/acs.jctc.9b00322

MLA:

Borlido, Pedro, et al. "Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids." Journal of Chemical Theory and Computation 15.9 (2019): 5069-5079.

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