[CPMD-list] Power spectrum of the electronic degrees of freedom

[Axel Kohlmeyer]

On Wed, 14 May 2008, ukasz Walewski wrote:

LW> Hi,
LW> 
LW> This question has been raised already
LW> (http://cpmd.org/mailman/htdig/cpmd-list/2006-November/003574.html) but
LW> is still left unanswered: how to calculate the power spectrum of the
LW> electronic degrees of freedom, i.e. Eq. (47) from
LW> http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf
LW> 
LW> The problem is how to get the velocity autocorrelation function of the
LW> electronic DOF from CPMD simulation ?

lukasz,

you can just auto-correlate the value of EKINC. at least that 
is what was working well enough for me in the past.
i'll give a few more details in the reply to your other mail.

cheers,
    axel.

LW> 
LW> Regards,
LW> Lukasz
LW> 
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LW> CPMD-list at cpmd.org
LW> http://cpmd.org/mailman/listinfo/cpmd-list
LW> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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