Local decomposition of raman spectrum in CP2K?

Pouya Partovi p.pa... at gmail.com
Sat Aug 27 10:10:06 UTC 2016

Hi Joe,

I'm not aware of a way to do the decomposition in the method already 
implemented in the code. However, you can do so as described in the 
following papers:

1. 10.1002/jcc.24198 <http://dx.doi.org/10.1002/jcc.24198>
2. 10.1039/C5CP02781K <http://dx.doi.org/10.1039/C5CP02781K>

Using this method, at relatively low cost of Wannier calculations at each 
AIMD step, one would get considerable speedup in the calculation of 
finite-temperature Raman spectra.


On Wednesday, August 24, 2016 at 2:51:47 AM UTC+4:30, jna... at gmail.com 
> Hello,
> I am interested in using CP2K to compute a raman spectrum and am 
> interested in decomposing it into local contributions, as suggested in 
> http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894425. 
> However, the feature as implemented in CP2K does not seem to support this 
> functionality, or at least it is not clear to me from the documentation (
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/POLAR.html). 
> Does anybody know whether this is correct?
> Thank you!
> Joe
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