Dear Cyrille,
if you are interested in this problem, you might want to have a look at http://arxiv.org/abs/0709.4647 , and in particular at Fig 5. The published Makov-Payne correction is actually incorrect in the charge*quadrupole term. nicola Cyrille Barreteau wrote: > Dear all > > I have a question related to this problem. > I am interested in the study of charged clusters. > If I understand well, due to to the periodicity of the plane wave codes > one has to substract the correct "background" in order to keep the > energy from going to infinity.. > > I would like to compare the energy of clusters with different > charges -e -2e etc... Do you have some advices to do such calculation? > Is it necessary to take even larger supercells than for neutral clusters? > > thanks in advance > > cyrille > -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
