enquiry on possibe capabilities of ABINIT (chiroptical)

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enquiry on possibe capabilities of ABINIT (chiroptical)

Postby perez » Mon Apr 24, 2017 7:29 pm

Dear all

is there any possiblity of computing chiroptical properties of solids (metal surfaces) with ABINIT?

I mean circular dichroism/natural optical rotation, etc

regards

Manuel Perez Jigato
Luxembourg Institute of Science and Technology
perez
 
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Re: enquiry on possibe capabilities of ABINIT (chiroptical)

Postby mverstra » Thu May 11, 2017 2:32 pm

Hi Manuel,

not for the moment. The optic program gives linear and non linear susceptibilities - it's not far, but not coded (if you want to add it we'd be pleased :). The BSE and so on also give "normal" optical constants.
Matthieu Verstraete
University of Liege, Belgium
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