The ABINIT Users Mailing List ( CLOSED )

["Josef W. Zwanziger" <jzwanzig@dal.ca>]

Hi,

We recently published a paper in J.Phys. Chem. (Hart, Zwanziger,
Werner-Zwanziger, and Yates, J. Phys. Chem. A 109, 7636-7641, 2005) where we
used abinit together with a core-hole pseudopotential on oxygen to model O
1s XPS data for tellurites. I made the O 1s core-hole pseudopotential myself
using the FHI98 package, it wasn't too hard. The process is described
briefly in the paper, please contact me if you want more details.

Joe

Josef W. Zwanziger                                 
Prof. of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 
Canada

tel: 902.494.1960     net: jzwanzig@dal.ca
fax: 902.494.1867     web: http://jwz.chem.dal.ca


-----Original Message-----
From: Paul Fons [mailto:paul-fons@aist.go.jp] 
Sent: November 16, 2005 7:54 AM
To: forum@abinit.org
Subject: [abinit-forum] Pseudopotentials with a core hole


   I notice on the abinit hole page that there are examples of  
pseudopotentials with a core hole.  As an x-ray absorption person,  
this holds great interest to me, but I see no hint as to how this  
potentials were generated (there are only two elements available as I  
recall).  Is there any documentation anywhere as to how to generate  
such potentials (so I can use the to compare with some of my near  
edge absorption data?).  Thanks.


                                        Paul Fons