Dear All,
Is it possible to calculate the Raman and IR spectra of metallic clusters
with QE. I heard it is possible to calculate it for semiconductors, but not
for metallic.
Why QE is not able to calculate IR and Raman spectra of a metallic system.
Thanks,
Gul
--
Dr. Gul Rahman
Assistant Profe
IR and Raman calculation in QE is based on perturbation.
Unfortunately, metal can not be treated by perturbation theory.
On 10/27/15, Gul Rahman wrote:
> Dear All,
> Is it possible to calculate the Raman and IR spectra of metallic clusters
> with QE. I heard it is possible to calculate it for sem
Dear Gul,
In addition to that, you need to choose normconservative LDA type
pesudopostentials. Moreover, QE doesn't support Raman and IR with LDA+U.
Best Wishes
Masood Yousaf
Postdoctoral researcher
Ulsan National Institute of Science and Technology, Korea
<%2B82-10-4452-0850>
On Thu, Oct 2
I do not see an obvious impossibility to calculate the IR and Raman
spectrum of a cluster made of metal elements. A cluster is not a metal,
just treat it like a molecule. A metal is a periodic quasi-infinite crystal
with zero gap between occupied and empty levels.
If the cluster has an open shell
Dear Gul and Eduardo et co,
Just from the physical point of view, the problem is that if the photon
energy in the experiment is larger than the band (or HOMO-LUMO, in a
molecule) gap the electronic excitations are also possible, and not only
the phonon scattering. Therefore the non-resonant
