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Re: [abinit-forum] Charged electrode and molecules

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Charged electrode and molecules
Date: Tue, 26 Sep 2006 15:01:39 +0200
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Hi,

I'm not quite sure that it is possible to compute that with abinit:
- abinit calculation are periodical. To include extra charges, one
also include a compensation charge to preserv the overall neutrality.
I don't know if it is possible to localise the compensation charge.
- For as much as I know abinit is based on plane waves. Then it might
be somehow diffcult to mix atomic and molecular orbitals with it.

regards

PMA

On 9/26/06, g_glez@yahoo.com <g_glez@yahoo.com> wrote:

Hi, folks!

have somebody used ABINIT to calculate the behaviour of a molecule on a
charged slab?

How can be made with ABINIT? There are problems mixing periodical basis
(for the slab) and atomic basis (for the molecule)?

Thanks in advance!

Gerardo González
Ph.D. student
University of Aveiro

--
Pierre-Matthieu Anglade

Charged electrode and molecules, g_glez, 09/26/2006
- Re: [abinit-forum] Charged electrode and molecules, Anglade Pierre-Matthieu, 09/26/2006
- Re: [abinit-forum] Charged electrode and molecules, Andrew M. Rappe, 09/26/2006
- Re: [abinit-forum] Charged electrode and molecules, lan haiping, 09/26/2006