Hi Heribert,
sorry, I thought of the transition dipole moment. I guess, it is important
to check how SIESTA tranforms the grid internally. Usually, the FFT is
faster if the origo is at the edge of the parallelopipedon (I guess,
it is simply a cube in your case) but you assume that the
origo is in the middle of the cube. Does it resolve your problem?
Yours,
Adam
Thanks for your reply, however, I just need the ground state dipole
moment, and a point of the project is that supercells are avoided, so I
suppose a supercell calculation is not an option. Are you trying to say
that the 'direct' calculation of dipoles (or transition dipoles) using
the wavefunction in Siesta is not advisable?
Heribert
On Tue, 2009-12-01 at 13:45 +0100, [email protected] wrote:
Hi Heribert,
I believe that it is more safe to calculate the dipole transition moment
in the velocity representation in a supercell code. For that you
need the derivative of the wave functions.
Yours,
Adam
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology
Atomfizika Tanszék and Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [email protected]
http://www.fat.bme.hu/kulonc/galia/index.en.phtml
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