[QE-developers] New correlation functional

[Sam Azadi]

Dear developers,

I have introduced a new LDA correlation functional satisfying the exact asymptotic behaviour at high density:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.L121105

I’d like to test the parameterisation on real materials under pressure.
Would you please guide me to implement the functional in the developer version of QE?
Would it be enough to just add a subroutine to “XClib/qe_funct_corr_lda_lsda.f90” ?

Best wishes,
--
Sam Azadi
University of Oxford


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