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
Coulomb Truncation for GW Calculations
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dscullion12
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yuanchang_li
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Re: Coulomb Truncation for GW Calculations
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!
I meet the same question and have you got the answer?
If yes, could you please give me some help?
Thanks so much!
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martin.schlipf
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- Joined: Fri Nov 08, 2019 7:18 am
Re: Coulomb Truncation for GW Calculations
Unfortunately, a Coulomb truncation for GW is not available in VASP. Typically you extrapolate finite volume calculations to infinite volume.
Martin Schlipf
VASP developer