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Re: [abinit-forum] ixc reference


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  • From: mmikami@rc.m-kagaku.co.jp
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] ixc reference
  • Date: Mon, 24 Feb 2003 19:32:41 +0900

Dear Martin,

I think that the equation described in the following paper
might also be referred to :

"Separable dual-space Gaussian pseudopotentials"
S. Goedecker et al. Phys. Rev. B54, 1703–1710 (1996).
http://prola.aps.org/abstract/PRB/v54/i3/ p1703_1?qid=9fcefed004eafa10&qseq=1&show=10

Kindly notice the appendix, and also take a look at
~ABINIT/Src_3xc/xcspol.f .

Hope this helps,
Masayoshi

On 2003.2.24, at 18:47 Asia/Tokyo, M.G.A.Tijssens wrote:

Dear abinitioners,

I have used the default ixc=1 for all of my calculations.
The bibliography does not mention a reference to a paper
on this Teter Pade approximation. Does anyone have the reference,
or should I refer to the Perdew-Wang '92 paper?

Best regards,
martin Tijssens
--
Dr. M.G.A. Tijssens T: +31 15 278 9552
Delft University of Technology F: +31 15 261 1465
Dept. of Aerospace Engineering E: M.G.A.Tijssens@lr.tudelft.nl
Postbus 5058
2600 GB Delft
The Netherlands





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