Coulomb Truncation for GW Calculations

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dscullion12
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Coulomb Truncation for GW Calculations

#1 Post by dscullion12 » Wed Apr 11, 2018 6:07 pm

Dear VASP Users,

I was wondering if there was a way to truncate the Coulomb interactions when carrying out GW calculations. I'm working with a monolayer of MoS2 and comparing the GW quasi-particle bandgap with increasing the vacuum spacing. It seems that after 40 Angstroms the bandgap is not even close to converging. A colleague suggested using a truncated Coulomb potential in the GW calculation could fix this.

Would VASP have anything implemented in the spirit of this?

Kind regards,

Declan

yuanchang_li
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Re: Coulomb Truncation for GW Calculations

#2 Post by yuanchang_li » Sat Jun 19, 2021 7:39 am

Dear Declan,
I meet the same question and have you got the answer?
If yes, could you please give me some help?
Thanks so much!

martin.schlipf
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Re: Coulomb Truncation for GW Calculations

#3 Post by martin.schlipf » Mon Jun 21, 2021 9:33 am

Unfortunately, a Coulomb truncation for GW is not available in VASP. Typically you extrapolate finite volume calculations to infinite volume.

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