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Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Authors: F. Tran, J. Doumont, L. Kalantari, A.W. Huran, M.A.L. Marques, and P. Blaha

Ref.: J. Appl. Phys. 126, 110902 (2019)

Abstract: Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast calculations, however the accuracy depends crucially on the chosen approximation for the exchange and correlation (xc) functional Exc and/or potential vxc. Here, an overview of xc methods to calculate the electronic band structure is given, with the focus on the so-called semilocal methods that are the fastest in KS-DFT and allow to treat systems containing up to thousands of atoms. Among them, there is the modified Becke-Johnson potential that is widely used to calculate the fundamental band gap of semiconductors and insulators. The accuracy for other properties like the magnetic moment or the electron density, that are also determined directly by vxc, is also discussed.

Citations: 24 (Google scholar)

DOI: 10.1063/1.5118863

URL: arxiv.org

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Bibtex:

@article{Tran_2019,
	doi = {10.1063/1.5118863},
	url = {https://doi.org/10.1063%2F1.5118863},
	year = 2019,
	month = {sep},
	publisher = {{AIP} Publishing},
	volume = {126},
	number = {11},
	pages = {110902},
	author = {Fabien Tran and Jan Doumont and Leila Kalantari and Ahmad W. Huran and Miguel A. L. Marques and Peter Blaha},
	title = {Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions},
	journal = {Journal of Applied Physics}
}