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Author Topic: MGGA and DFT-U  (Read 1997 times)

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Offline berna

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MGGA and DFT-U
« on: March 24, 2017, 09:50 »
Hi, why does not DFT-U include MGGA (MGGA-U)?
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Offline Jess Wellendorff

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Re: MGGA and DFT-U
« Reply #1 on: March 24, 2017, 12:33 »
That would not be a well-established method and has not been implemented.
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Offline Petr Khomyakov

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Re: MGGA and DFT-U
« Reply #2 on: March 24, 2017, 15:46 »
In addition, MGGA and GGA+U are both meant to get more accurate band gap and band widths for semiconductor materials. I think it would not make sense to mix the two approaches, unless there is a good argument for doing so.   
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