[Wien] for help

[Saeid Jalali]

You would first read about strongly correlated systems, where LDA+U is  mandatory for taking correlations among d- and/or f-electrons into  account. You can do it using Many-Body text books, e.g. Mahan, and then  try other manuscripts in this respect. For example you will find many  information going through the ink of,
  http://arxiv.org/list/cond-mat.str-el/recent .
  The following link also provides very useful information including original references:
  http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
  After these you will find how wien2k can help you to include in a very  simple manner such a sophisticated treatment in your calculation.
  
  Your,
  S. Jalali.
  

ÐÄ ³Â <qfchenxin at yahoo.com.cn> wrote:  

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   Mp3·è¿ñËÑ-иèÈȸè¸ßËÙÏ           Date: Fri, 1 Dec 2006 15:08:23 +0800 (CST)
From: ÐÄ ³Â <qfchenxin at yahoo.com.cn>
Subject: LDA+U in pressure
To: Wien at zeus.theochem.tuwien.ac.at

  Dear users:
  When computing energy band,in what situation will we use LDA+U or GGA+U.
Could you tell me the difference between them?
   I am troubled with the value of U ,when I compute Hg chalcogenides in  LDA+U in high pressure. I don't know how to set the U ,whether is it  the same as the value in ambient pressure? There is no experimental  results in high pressure.
  Thank you in advance.
  Best wishes.
                                                                                         Mary
     

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Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office                          :+98-0311-793 2430
Fax No.           :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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