Submitted by dean on Mon, 05/23/2016 - 01:53

Hi all,
I want to calculate the band structure and optical Spectrum of MX2(MoS2,WSe2...) including spin-orbit interactions. I read some papers in which spin-orbit interactions are calculated by Berkeley GW . But I can not find any information about how to do it in the Manual .
Could anyone suggest how to set up spin-orbit perturbation within Berkeley GW package in detail? Thanks.

Submitted by babarker on Wed, 07/20/2016 - 13:07

Hello Dean,

We have not distributed any scripts for the calculation of spin-orbit corrections via perturbation theory. The procedure for correcting the quasiparticle energies is detailed in the paper Phys. Rev. B 34, 2920 (1986). This work came out when pseudopotentials were usually written in semilocal form (and not Kleinman-Bylander), but the procedure is largely the same. Personally, I recommend re-creating whatever pseudopotentials you were using in the psp8 (AbInit) format, since that format already separates out the scalar-relativistic and spin-orbit parts of the pseudopotentials. For other file formats, users have to figure out how to perform that separation.

For SOC corrections in BSE, refer to the supplemental material in Qiu, Jornada and Louie, Phys. Rev. Lett. 111, 216805 (2013).

Brad Barker