[Pw_forum] Question on Makov-Payne corrections

[yinwanjian]

Dear QE users,

      I am calculating the charged isolated clusters and find that PWSCF deal with negative charged system by adding an homogenous positive charge background and using Makov-Payne corrections [Phy. Rev. B 51, 4014 (1995)]. As described in above reference, Mokov-Payne method calculated the total energy of negative charged cluster and uniform positive background as E_0, and divide the total charge density into two neutral part, the electrosta
ic energy of one of which is Madelung energy E_11, and the interaction energy of two neutral part is E_12. Then Mokov-Payne consider the expected energy of negative cluster as E = E_22 = E_0 - E_11 - E_12.  However, I don't think E is the energy of negative cluster but of the negative cluster plus one positive point charge, which is a neutral system. 

      I am looking forward to your replies. Thanks.

best

Yin Wanjian

Ph.D Candidates
Department of Physics, Fudan University
Shanghai, China