Slab dipole corrections for charged slabs

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Nicklas Österbacka

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Jan 20, 2023, 9:38:00 AM1/20/23

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Hi!

Is it possible to correct for the dipole moment across charged slabs in CP2K, i.e., cases where CHARGE is non-zero? Bengtsson's 1999 paper, which the SURFACE_DIPOLE_CORRECTION setting in CP2K refers to, makes no mention of systems exhibiting a net charge. Converging calculations with the setting turned on seems near-impossible for the (admittedly rather few) charged systems I have tried, so I am unsure if the methodology is applicable to these cases!

All the best,

Nicklas

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