choose pseudopotential

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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zchen10
Posts: 12
Joined: Mon Jun 07, 2010 7:01 pm

choose pseudopotential

Post by zchen10 » Thu Sep 22, 2011 8:38 pm

Hi all:
If I want to calculate the response function for 4d orbital of Xe element is it necessary to use a pseudopotential
which uses 4d as valence electron? Currently I can only find pseudopotential of Xe with 5s and 5p as the valence electron. Can I calculate the 4d excitation by using this pseudopotential?

Thanks

Zhifan Chen
Clark Atlanta University
USA

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