Author Topic: MGGA formulation  (Read 2915 times)

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Offline Dhirendra

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MGGA formulation
« on: November 23, 2016, 16:23 »
In the original paper from Tran and Blaha, they use sqrt(5/12) factor. But QuantumWise is using sqrt(4/12) factor in their formulation http://docs.quantumwise.com/tutorials/inas_2d_mgga/inas_2d_mgga.html.
Which is the implemented version?

Offline Petr Khomyakov

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Re: MGGA formulation
« Reply #1 on: November 24, 2016, 10:24 »
This is a typo in the tutorial. Thanks for spotting it. But it is implemented correctly in the ATK code, where the factor of sqrt(5/12) was used in the formula for the MGGA-TB09 exchange potential, in consistency with the original work by Tran and Blaha.