dipole moment calculation for smearing condition

Chanwoo Noh eric... at gmail.com
Mon Nov 28 06:00:02 CET 2016


Dear Matt W

Thanks for your comment.

As you said, the definition of dipole moment in charged system seems to be 
unclear.
As I know, the IR intensities are estimated by calculating the dipole 
moments derivatives of normal modes. (
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.54.7830)
Then, is it impossible to calculate IR vibration intensities in charged 
systems?


Chanwoo
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