[Wien] Which formalism is adopted in the DFT+U method

Fecher, Gerhard fecher at uni-mainz.de
Mon Dec 12 15:10:04 CET 2016


See manual section 7.3 pages 110-111 
and section 13 References page 225 ff. , to learn and understand the method

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 Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Montag, 12. Dezember 2016 12:30
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Which formalism is adopted in the DFT+U method

Dear wien users

We know all that there are two formalism for the DFT+U method : the Dudarev and the Liechtenstein formalisms.

I want to know is adopted in the wien2k code for the DFT+U method.

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie




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