[Pw_forum] charhe simulation

[ali kazempour]

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