Hi Mahdi,
Not really. You can get the dielectric function in MHz-THz range from the
(temporal) autocorrelation of dipole moment from an MD simulation, but the
timescale is way beyond the reach of DFT, by several orders of magnitude.
Best regards,
Michal Krompiec, Merck KGaA
On Fri, Dec 18, 2020
Dear all,
Is it possible to calculate the real and imaginary part of the dielectric
function in the GHz region with DFT?
Can these calculations be done with QE code? Or does it require a special
or complimentary approximation and method?
Best regards,
Mahdi
