[Pw_forum] When to use dipole correction?
Dae Kwang Jun
jdaekwang at gmail.com
Sun Aug 14 14:00:21 CEST 2016
Dear all,
In Bengsston's paper from 1999, it is stated that an "asymmetric slab with
a net surface dipole density" requires a dipole correction. My question is
whether the electrostatic potential in the vacuum region is a good marker
on determining whether a dipole correction is needed. From my
understanding, a dipole correction is needed if the electrostatic potential
on the vacuum region is not constant (i.e. the electrostatic potential has
a slope). Similarly, a dipole correction is not needed if the electrostatic
potential on the vacuum region is constant. Is this correct?
Sincerely,
Dae Kwang Jun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160814/7c010e24/attachment.html>
More information about the users
mailing list