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

[YEUNG, Yau Yuen [SES]]

Dear Prof. Fecher,
	Thank you very much for your provision of the useful reference. However, their approach seems to deal with a single Slater integral F0=Ueff while other higher rank integrals like F2, F4, F6 are not calculated separately. The later integrals are responsible for the splitting of the energy levels of the open-shell electrons.  Thanks.

Yau Yuen YEUNG

-----Original Message-----
From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Fecher, Gerhard
Sent: Monday, November 06, 2017 3:56 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

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:
"I think the problem, to be quite honest with you, is that you have never actually known what the question is."

====================================
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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