[QE-developers] Request for inclusion of two rececently developed exchange correlation functionals in QE

[Satadeep Bhattacharjee]

Dear QE developers, Greetings! I hope this email finds you well. I have recently developed two exchange-correlation functional that have been shown to significantly improve the band gap predictions for a variety of semiconductors (particularly III-V & II-VI ones), as demonstrated in our recent publication: https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP03260H It would be a great honor if you could include these functionals in the QE. I feel their addition would considerably assist the user community by improving the accuracy of semiconductor simulations. Just to note, I saw that they are already implemented in LIBXC: https://gitlab.com/libxc/libxc/-/merge_requests/649 This might be helpful in facilitating their integration into QE. Thank you ever so much for your time and kind consideration. I sincerely appreciate the immense effort and dedication that the Quantum ESPRESSO team invests in developing and maintaining this invaluable computational tool. With best regards, Satadeep Bhattacharjee Satadeep Bhattacharjee, PhD Team Leader, R Indo-Korea Science and Technology Center, Bangalore-560065 India
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