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QuantumATK => General Questions and Answers => Topic started by: exenGT on September 12, 2017, 20:25

Title: Description of single particle level of defect by MGGA
Post by: exenGT on September 12, 2017, 20:25

Hi All,

We know that MGGA functional is designed to give correct band structures. My question is, if the system contains a defect (may be charged or not), does MGGA give the correct single particle level for the defect (i.e. energy level of the defect band in the band structure)?

Thanks!

Title: Re: Description of single particle level of defect by MGGA
Post by: Jess Wellendorff on September 13, 2017, 08:06

It is not possible to give a definite "yes" or "no" answer to that, but if your non-defected band energies look good with MGGA, I would expect it to also work well in the defected case, though I can't say for sure.

Title: Re: Description of single particle level of defect by MGGA
Post by: exenGT on September 15, 2017, 06:00

Thank you Jess! I guess the situation is similar with the DFT-1/2 method?

Title: Re: Description of single particle level of defect by MGGA
Post by: Jess Wellendorff on September 15, 2017, 08:49

Yes, it's the same with DFT-1/2.