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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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Dipole correction still needed? #347

Open sjtuzhanglei opened 2 months ago

sjtuzhanglei commented 2 months ago

Dear Shankar,

For implicit solvation model, do we still need to do a dipole correction for asymmetric slab?

I assume the dipole is compensated by the solvation (dielectric+ionic) response, am I right?

Best, Lei

shankar1729 commented 2 months ago

Yes, that's right: no need for dipole correction because the solvent+ions screening exponentially attenuates the spurious dipole interactions between periodic images.

On Thu, Aug 8, 2024, 8:52 PM Lei @.***> wrote:

Dear Shankar,

For implicit solvation model, do we still need to do a dipole correction for asymmetric slab?

I assume the dipole is compensated by the solvation (dielectric+ionic) response, am I right?

Best, Lei

— Reply to this email directly, view it on GitHub https://github.com/shankar1729/jdftx/issues/347, or unsubscribe https://github.com/notifications/unsubscribe-auth/AHASII5UBSRURUFYJ26VRGTZQQHE7AVCNFSM6AAAAABMHQCCE6VHI2DSMVQWIX3LMV43ASLTON2WKOZSGQ2TMOBZG44DKMQ . You are receiving this because you are subscribed to this thread.Message ID: @.***>