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Re: [abinit-forum] Studying ions with abinit

From: Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>
To: forum@abinit.org
Subject: Re: [abinit-forum] Studying ions with abinit
Date: Fri, 25 May 2007 10:02:29 +0200
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I guess you'll face two problems: a) ions are often unbonund in typical approximations to DFT, and b) you'll need to worry about compensating the non-zero net charge of the ion in periodic conditions - which is known to be tricky, especially e.g. to people simulating charged defects in solids.

best - Vincenzoo

On 25 May 2007, at 9:56 AM, Davide Sangalli wrote:

Dear forum,
can Abinit study, within DFT, even ions?
If yes can I use the same pseudo-potentials I'm using
for neutral moleculs?

Thanks,
Davide

Studying ions with abinit, Davide Sangalli, 05/25/2007
- Re: [abinit-forum] Studying ions with abinit, Anglade Pierre-Matthieu, 05/25/2007
- Re: [abinit-forum] Studying ions with abinit, Vincenzo Fiorentini, 05/25/2007