The ABINIT Users Mailing List ( CLOSED )

[lukewl@gmail.com]

Dear forum,
    I want to calculate the optical properties of some charged nanowires 
within DFT or DFPT in order to simulate the influence of charge transfer. 
Does my idea reasonable and does ABINIT capable of this? 
    In fact, I do not have any idea how ABINIT dealt with charged systems. 
Does ABINIT compensate the charge and make the supercell neutral? Have 
monopole, dipole and quadrupole corrections been taken into account? If not, 
what can I do to make the energy converged? Do I have to use very large 
supercell? Would you please give me some suggestions and refer me to some 
theoretical works explained how charged systems be described in DFT and DFPT.
    Thanks for your help.


Luke
Ph. D candidate
Department of Physics, Peking University