[Pw_forum] About vibriational spectra

[Paolo Giannozzi]

On Wednesday 26 December 2007 03:31, Clark Lee wrote:

> How can i obtain a vibrational spectra (e.g. water on Pd) from ab initio
> molecular dynamics simulations on the basis of the velocity-velocity
> correlation functions.


do you want to know about the method or about a code doing this?
for the former, look for a paper by Jorge Kohanoff, 1992 I think.
For the latter: there is no tool in Q-E performing this task; you 
have to write a small piece of code

Paolo
-- 
Paolo Giannozzi, Democritos and Udine University