[SIESTA-L] how to calculate the charge transfer in siesta

Sun, 31 Jul 2011 23:13:44 -0700 

Dear,

    I am freshman doing some works using siesta.

    I have an interested puzzle about how to calculate the charge transfer(CT) 
form atom A to aotm B in siesta.

    Though the MullikenPop can be used to calculate the charge of atoms, the 
results seem wrong or rough sometimes. 

    Another feasible way is from the SaveDeltaRho, which can give the spatial 
distribution of charge, but this is not my need.

Best wishes.

Responder a