[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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