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From: | Jiaxing Yuan |
Subject: | ELC-constant potential mode |
Date: | Thu, 30 Jul 2020 03:32:40 +0000 |
Dear EspressoMD developers,
I have one conceptual problem with the ELC algorithm and constant potential boundary implemented in the file elc.cpp. The lines 277-281 are these:
if (elc_params.const_pot) {
coulomb.field_induced = gblcblk[1];
coulomb.field_applied = elc_params.pot_diff * height_inverse;
field_tot -= coulomb.field_applied + coulomb.field_induced;
}
I can understand the term field_applied represents the electric field due to the external battery, whereas the first term field_induced
represents the contribution of attractive polarization charge
induced on metallic interfaces. However, my question is that physically the contribution of
field_induced should have been taken into account using the image charges in ELC? Is there a double-counting here?
Thanks
in advance for your clarifying!
With kind
regard,
Jiaxing
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