Dear all
I have a question about charge simulation.
In common DFT simulation with neutral charge we have Ewald sum that describe
charge-charge interaction . This sum is not problematic . But when we simulate
for example ionization energy, we have to use correction like makov-payne . In
both case we have charge -charge interaction . What is the differences between
two case?
Thanks a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
