[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[Fecher, Gerhard]

You may like to read
         http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained LDA for those parameters

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
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====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau Yuen [SES] [yyyeung at eduhk.hk]
Gesendet: Montag, 6. November 2017 02:39
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Dear Wien2k Users,
        I just wonder if anyone has ever used the Wien2k package to calculate the  Slater parameters (or Slater integrals) for the electrostatic repulsion between open-shell electrons of either 3d or 4f ions in a crystal.  There exists the famous Cowan code for those calculations in the free-ion form (or in gaseous state). Prof. Novak has already provided a novel method to employ the Wien2k to calculate the crystal field parameters for the f-shell ions but not for the Slater parameters.  If anyone has a kind of experience, methods or references to calculate the Slater parameters for open shell electrons of 3d/4f ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG



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