[DFTB-Plus-User] Dielectric function
Susmita Basak
basak at fhi-berlin.mpg.de
Fri Oct 3 17:56:41 CEST 2014
Dear DFTB+ Community members,
I want to compute linear macroscopic dielectric function using dftb+. I
would like to construct a module which computes dielectric function
using existing subroutines. I am confused about how the density matrix
is constructed. In the subroutine fullDensityMatrix_real, is the
resulting density matrix obtained after summing over the energy levels ?
What should I do to construct the density matrix as function of orbitals
as well as energy levels?
It will be great if anyone can help me with this problem.
Regards,
Susmita Basak
Post Doctoral Researcher
Fritz Haber Institute of the Max Planck Society
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