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On the calculation of the band gap of periodic solids with MGGA functionals using the total energy

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

Ref.: J. Chem. Phys. 151, 161102 (2019)

Abstract: During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular since the potential is non-multiplicative, which may help to get more accurate band gaps. Here, we show that the calculation of band gap of solids with MGGA functionals can be done very accurately also in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed-up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial.

Citations: 2 (Google scholar)

DOI: 10.1063/1.5126393

URL: Download

Bibtex:

@article{Tran_2019,
	doi = {10.1063/1.5126393},
	url = {https://doi.org/10.1063%2F1.5126393},
	year = 2019,
	month = {oct},
	publisher = {{AIP} Publishing},
	volume = {151},
	number = {16},
	pages = {161102},
	author = {Fabien Tran and Jan Doumont and Peter Blaha and Miguel A. L. Marques and Silvana Botti and Albert P. Bart{\'{o}}k},
	title = {On the calculation of the bandgap of periodic solids with {MGGA} functionals using the total energy},
	journal = {The Journal of Chemical Physics}
}