[Wien] equivalent-core approximation

[Jorissen Kevin]

Now you are being lazy ;-).
We had many e-mails about this only a month or so ago.
Please check the archive, and come back with further questions if necessary.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Michael Gurnett
Verzonden: wo 23-2-2005 23:17
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] equivalent-core approximation


I was reading the article
 
"Equivalent-core calculation of core-level relaxation energies in photoelectron spectroscopy: A molecular-orbital approach
JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 16 22 OCTOBER 1998

in which they use both the Z+1 neutral atom and also a Z+1 ionised atom to simulate the core-hole. Has anyone used either of these techniques with the Wien2k code. If so, which method is better, and what are the correct procedures to perform such calculations.
 
Thank you
 
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Michael Gurnett
Dept. of Physics,
Inst. of Engineering Sciences, Physics and Mathematics,
Karlstad University,
S-651 88 Karlstad, SWEDEN
Tel. +46 54 700 2175, Fax. +46 54 700 1829,
Mobile phone +46 70 590 6495
E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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