ali kazempoor wrote: > Dear all > I have two question? > 1-the contribution of ion-ion interaction is only > participate in ewald energy or not?because in > calculation of isolated atom energy ,we see that the > ewald energy is not equal to 0. > it is the electrostatic energy per cell of an infinite array of ionic point charges in an uniform compensating background... > 2-ono electron energy is only kinetic energy or not? > kinetic energy + local and non-local external potential. ... that is the one electron operators in the system.
regards, stefano > thanks > > > > ____________________________________________________________________________________ > Be a better friend, newshound, and > know-it-all with Yahoo! Mobile. Try it now. > http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
