On 29/07/2015 18:08, Pascal Boulet wrote:
> Hello,
>
> Isn’t it possible to get IR spectra from the FFTs of the atomic velocity
> autocorrelation function?
>
> Pascal
>
Hi Pascal,
that would give you the vibrational density of states - to get an IR
spectrum you need to understand how the system couples with an electric
field, hence the need to calculate the dipole of a finite system
or the polarization of an extended one.
nicola
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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