Obtaining both deep localized and shallow delocalized states of Be acceptor in GaN using ABINIT

Running Abinit Ground state
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Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of acceptors in GaN.pdf (3.0 MB)

Hello all!

In the paper I attached, they are doing VASP HSE hybrid functional calculations to obtain both deep localized polaronic states and shallow delocalized states of Be in GaN. Be acts as an AX center in GaN. Now, I want to do the same calculations using ABINIT. I also want to use the HSE hybrid functional calculation. We cannot use PBE or any other local or semi-local functional because they will not correctly reproduce polaronic states, as they underlocalize the wave functions. Now, is it doable using ABINIT along with HSE calculations, atomic relaxation, etc.? Any information or details would be appreciated.

Thanks in advance!

Asif Billah

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Yes, you can do HSE calculations with Abinit. An example is provided in this test.
You will find it in the Abinit source directory in: tests/libxc/Input/t73.abi