[CP2K:2935] Re: how to compute polarization

[Hanning Chen]

Madeleine,

  You need to do a fourier transform on the dipole moment generated by cp2k,
according to the real-time time-dependent density functional theory
(RT-TDDFT) theory.

  Technically, you should start your real-time propagation (under an
external perturbation) from a well optimized ground state wavefunction,
which does not have be at the same directory as your RT-TDDFT calculation.

  Thanks.

Hanning Chen

Department of Chemistry
Northwestern University
Evanston, IL 60208


On Mon, Nov 22, 2010 at 10:07 PM, jadefox337 <jadef... at gmail.com> wrote:

> Thank you.  One question: do you mean that I should run from a
> directory that contains the files generated when I ran calculation for
> the dipoles ?
> Best,
> Madeleine
>
> On Nov 18, 2:30 am, nadler <rod... at gmx.ch> wrote:
> > Hi Madeleine,
> > As far as I know, cp2k does not print it out directly and you have to
> > calculate the dipoles prior to get the polarizabilities. Here are the
> > sections that are necessary:
> >   &DFT
> > [...]
> >     &REAL_TIME_PROPAGATION
> >       PROPAGATOR ETRS
> >       MAX_ITER 200
> >       MAT_EXP ARNOLDI
> >       INITIAL_WFN SCF_WFN
> >       EPS_ITER 1.0E-9
> >       EXP_ACCURACY 1.0E-10
> >     &END REAL_TIME_PROPAGATION
> >     &EFIELD
> >       ENVELOP CONSTANT
> >       INTENSITY 4.427E11
> >       POLARISATION 1 0 0
> >       WAVELENGTH 514
> >       &CONSTANT_ENV
> >         START_STEP 0
> >         END_STEP 1
> >       &END CONSTANT_ENV
> >     &END EFIELD
> > [...]
> >     &PRINT
> >       &MOMENTS
> >         REFERENCE COM
> >       &END MOMENTS
> >     &END PRINT
> >   &END DFT
> >
> > You might check the input page for further details. Hanning Chen
> > published recently a paper where he explains how to get the Raman
> > spectrum (Chen et al, JPCC, 2010, 114, p. 14384).
> >
> > Cheers, Roger
>
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