[gpaw-users] New feature added: Dielectric function calculation

[Jun Yan]

To GPAW users:

A new feature has been added to GPAW to calculate the frequency and
wave-vector dependent RPA dielectric matrix (including local field
effect) of a periodic system within time-dependent density functional
theory. From the dielectric matrix, one can get optical absorption
spectrum, macroscopic dielectric constant, electron energy loss
spectrum and so on.

The code is efficiently parallelized.

You can start a guided tour with a few examples here:
https://wiki.fysik.dtu.dk/gpaw/tutorials/dielectric_response/dielectric_response.html

The examples in the tutorial include : calculation of optical
absorption spectrum and dielectric constant of bulk silicon, electron
energy loss spectrum of bulk aluminum and graphite.

You can also find the documentation of the method here:
https://wiki.fysik.dtu.dk/gpaw/documentation/tddft/dielectric_response.html

You are welcome to try and provide any feedback.

Best regards,

Jun Yan
Postdoc, CAMD,
Department of Physics, DTU