QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: berna on March 24, 2017, 09:50

Title: MGGA and DFT-U
Post by: berna on March 24, 2017, 09:50

Hi, why does not DFT-U include MGGA (MGGA-U)?

Title: Re: MGGA and DFT-U
Post by: Jess Wellendorff on March 24, 2017, 12:33

That would not be a well-established method and has not been implemented.

Title: Re: MGGA and DFT-U
Post by: Petr Khomyakov 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.