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,<br> http://arxiv.org/list/cond-mat.str-el/recent .<br> The following link also provides very useful information including original references:<br> http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf<br> After these you will find how wien2k can help you to include in a very simple manner such a sophisticated treatment in your calculation.<br> <br> Your,<br> S. Jalali.<br> <br><br><b><i>心 陈 <qfchenxin@yahoo.com.cn></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> <br><br>注：已附加转发邮件。<div> </div><hr size="1"><a
href="http://music.yahoo.com.cn/?source=mail_mailbox_footer" target="blank"> Mp3疯狂搜-新歌热歌高速下 </a> Date: Fri, 1 Dec 2006 15:08:23 +0800 (CST)<br>From: 心 陈 <qfchenxin@yahoo.com.cn><br>Subject: LDA+U in pressure<br>To: Wien@zeus.theochem.tuwien.ac.at<br><br> Dear users:<br> When computing energy band,in what situation will we use LDA+U or GGA+U.<br>Could you tell me the difference between them?<br> 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.<br> Thank you in advance.<br> Best
wishes.<br> Mary<br><div> </div><hr size="1"><a href="http://cn.mail.yahoo.com" target="blank">抢注雅虎免费邮箱-3.5G容量，20M附件！</a> _______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of
Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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