LDA+U with s or p angular corrections

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LDA+U with s or p angular corrections

Postby flaviano » Fri Feb 13, 2015 7:33 pm

Dear users,

I would like to know if LDA+U capability in Abinit 7.10.2 has s or p corrections.

Thanks
flaviano
 
Posts: 1
Joined: Sat Feb 07, 2015 3:03 pm

Re: LDA+U with s or p angular corrections

Postby mverstra » Sat May 20, 2017 12:28 am

Hello,

abinit is now capable of running LDA+U on the p orbitals, but still only inside the PAW spheres, so things are a bit distorted and you may need a very large U to have an effect on the orbitals. We are looking into implementing a full LDA+U (outside the spheres too).
Matthieu Verstraete
University of Liege, Belgium
mverstra
 
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