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Postby berna_akgenc » Sat May 04, 2019 1:40 pm


I would like to ask a tricky question. Is it possible calculate electronic properties with both HSE+U? It is really poise in air. Admin was not recommend the HSE plus U together, that I read from somewhere. A group was said it is possible and they publish an article about this issue.
I have calculated electronic band diagram for PBE, PBE+U, HSE, HSE+U. The electronic band diagram of HSE+U is different than others. How I can concluded this? HSE+U is not working together, or it is valid for some "special" system?

Many Thanks,
Berna Akgenc, Ph.D
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Joined: Fri Nov 30, 2018 5:43 pm
Location: Kirklareli University

Re: HSE06+U

Postby argon214 » Mon Aug 12, 2019 7:08 am

Why would you try doing an HSE06+U calculation anyway? The U correction is meant to correct the self-interaction error, which is also the purpose of adding Hartree-Fock exchange with HSE06. You're almost certainly going to get poor results from this approach.
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