Dear All, I wonder if the exciting could calculate the optical properties for these systems with partial electron occupancies (especially many energy levels with partial number). If it is possible, could anyone give a brief intro for me, thanks a lot!
Date: 01 Aug 2011 08:09
Number of posts: 2
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the optical properties from TDDFT support partial occupancies, such that for every band and k-point the explicit
occupation number is used. Have a look at our CECAM tutorial excercise for how to set up a TDDFT calculation (http://exciting-code.org/excited-states-from-tddft).