The ABINIT Users Mailing List ( CLOSED )

[avdw@northwestern.edu]

Hi everyone,
is it possible to obtain excitation energies with TDDFT in extended
solids with abinit?
I undertstand that only single k-point calculations are implemented at
this point,
but using a supercell can easily take care of that restriction.
I am mostly concerned with the requirement of specifying the "center" of
the molecule, which is impossible for an extended solid.
However, I tested various "boxcenter" values and obtained the same excitations
energies in Si, as far as I can tell.
So, it looks like as long as I do not need the "oscillator strengths",
using a supercell works fine.
I am correct in my assumption?
Thanks,
Axel