G0W0 calculations for 2D single-layer materials

[huangj3]

Hi there,

The Eg values by G0W0 for 2D single-layer materials depend on the vacuum size perpendicular to the surface. Therefore, one should do a series of G0W0 by varying the vacuum size and then extrapolate the Eg to infinite vacuum size (see Komsa and Kresheninnikov, PRB, 2012, 86, 241201(R)). This convergence issue associated with vacuum size is due to the spurious interactions between induced polarization charge on the surface. Is there a simple way to truncate Coulomb potential in order to avoid doing such a tedious series of calculations?

Thanks and best regards,

huangj3

[support_vasp]

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