Dear Karoly, a good start is Makov and Payne 1995, and several papers (PRL) of Peter Schultz, Sandia.
And basic ref. on Ewald sums - I believe the Marx Hutter review has some (on the web on Dominik Marx site), or a bit our recent JCP 2006. nicola Karoly Nemeth wrote: > > Dear PWSCF users, > > I want to make PWSCF calculations on charged cells (where the sum of > charges is not zero for the simulation cell). I am looking for useful > references to learn what I should pay attention to for such calculations. > I appreciate your suggestions for such references in advance, > best regards: > > Karoly > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --------------------------------------------------------------------- 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
