<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title></title>
</head>
<style type="text/css">
<!--
#send_mail {
font-family: "Courier New";
background:#FFFFFF;
color:#000000;
}
#send_mail a {
color:#999999
}
#send_mail a:hover {
color:#0000FF
}
#send_mail div {
color:#000000;
font-family: "Courier New";
font-size:14px;
line-height:150%;
}
#send_mail .usersign {
line-height:100%;
}
-->
</style>
<body id="send_mail">
<div>Dear Prof. Baroni:
<BR>
Thank you for your kind attention!
<BR>
Yes, I totally agree with you. But the coordinates for the "quantum tunneling" are different from that for the
<BR>
adiabatic diffusion, and it seems not easy to find to fulfil the realistic processes. So what I need now is well accepted model to find this kind of coordinates. I have found some papers related to quantum tunneling, but I am still wondering: are there some widely accepted model to find the configurations for quantum tunneling? Could you please introduce me some good papers related or expertise advice?
<BR>
Thank you very much!
<BR>
Best Wishes!
<BR>
Yours Sincerely
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> From: Stefano Baroni
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dear LF Huang,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> no code will ever be a substitute of common sense. What you need is
<BR>
</FONT><FONT color=#444444>> simply the potential energy (i.e. "total energy" in the usual DFT
<BR>
</FONT><FONT color=#444444>> parlance) of a system, as a function of the coordinates of the
<BR>
</FONT><FONT color=#444444>> diffusing atom. As simple (or as complicated) as that!
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Stefano
<BR>
</FONT><FONT color=#444444>>
<BR>
<BR>
</FONT><FONT color=#444444>> ---
<BR>
</FONT><FONT color=#444444>> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
<BR>
</FONT><FONT color=#444444>> Trieste
<BR>
</FONT><FONT color=#444444>> <A href=http://stefano.baroni.me target=_blank>http://stefano.baroni.me</A</FONT><FONT color=#444444>> [+39] 040 3787 406 (tel) -528 (fax) /
<BR>
</FONT><FONT color=#444444>> stefanobaroni (skype)
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> La morale est une logique de l'action comme la logique est une morale
<BR>
</FONT><FONT color=#444444>> de la pens?e - Jean Piaget
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Please, if possible, don't send me MS Word or PowerPoint attachments
<BR>
</FONT><FONT color=#444444>> Why? See: <A href=http://www.gnu.org/philosophy/no-word-attachments.html target=_blank>http://www.gnu.org/philosophy/no-word-attachments.html</A>
<BR>
</FONT><FONT color=#444444>>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
<BR>
Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
<BR>
======================================================================
<BR>
</div>
</body>
</html>