[Pw_forum] How to calculate charge density difference

[Chaohao Hu]

Dear pwscf users,

I have known that charge density difference (CDD) can be used to 
explain charge transfer and bonding characteristic in many 
references. But how to calculate it in pwscf code. I know 
pwscf can calculate charge density (CD) directly. For the interface 
including surface I and II, can we solve this problem as the 
following way:
==================================
  CDD(interface) = CD(interface) - CD(surface I) - CD(surface II)
==================================
Certainly, the interface and suface I and II all maintain the same cell 
shape. Is it right?

Can someone give more details or hints on it? I would appreciate your 
great help.

Thanks in advance.

Best regards,
Chaohao

============================================================
Dr.Ch.H.Hu
Institute of Metal Research,Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +086-024-23971641
Email: chhu at imr.ac.cn