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On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
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Tran, Fabien, Doumont, Jan, Blaha, Peter, Marques, Miguel A. L., Botti, Silvana and Bartók, Albert P. (2019) On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151 (16). 161102. doi:10.1063/1.5126393 ISSN 0021-9606.
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WRAP-calculation-bandgap-periodic-solids-MGGA-functionals-total-energy-Bartok-2019.pdf - Accepted Version - Requires a PDF viewer. Download (726Kb) | Preview |
Official URL: http://dx.doi.org/10.1063/1.5126393
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, when the potential is nonmultiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can also be done very accurately 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.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Condensed matter, Density functionals | ||||||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||||||||
Publisher: | American Institute of Physics | ||||||||||||||||||
ISSN: | 0021-9606 | ||||||||||||||||||
Official Date: | 30 October 2019 | ||||||||||||||||||
Dates: |
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Volume: | 151 | ||||||||||||||||||
Number: | 16 | ||||||||||||||||||
Article Number: | 161102 | ||||||||||||||||||
DOI: | 10.1063/1.5126393 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Tran, Fabien, Doumont, Jan, Blaha, Peter, Marques, Miguel A. L., Botti, Silvana and Bartók, Albert P. (2019) On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151 (16). 161102. doi:10.1063/1.5126393 and may be found at https://doi.org/10.1063/1.5126393 | ||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||
Date of first compliant deposit: | 2 January 2020 | ||||||||||||||||||
Date of first compliant Open Access: | 2 January 2020 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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