[Pw_forum] Calculating generalized susceptibility with PWscf

[Stefano Baroni]

On Sep 25, 2006, at 3:11 PM, stewart at cnf.cornell.edu wrote:

> Hi everyone,
>  I was wondering if it is possible to calculate the generalized  
> susceptibility, chi(q), with the PWscf code.

what is a "generalized susceptipility"?

PHONON can calculate the macroscopic dielectric constant "out of the  
box". With little work one could obtain the G/=0 components of the  
response to an applied electric field (q->0). With some more work, it  
would not be difficult to calculate epsilon^{-1}(q,q) (I understand  
that my notation may not be more clear than yours ;-)

S.

> If someone could point me to the relevant documentation or  
> examples, I would greatly appreciate it.
> Thanks,
> Derek
>
> ################################
> Derek Stewart, Ph. D.
> Scientific Computation Associate
> 250 Duffield Hall
> Cornell Nanoscale Facility (CNF)
> Ithaca, NY 14853
> stewart (at) cnf.cornell.edu
> (607) 255-2856
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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