[Wien] APW+lo

[Dongwen Zhang]

Dongwen Zhang <zhangdongwen2000 at yahoo.com.cn> wrote:日期: Tue, 27 Apr 2004 12:54:41 +0800 (CST)
发件人: Dongwen Zhang 
主题: APW+lo
收件人: wien-request at zeus.theochem.tuwien.ac.at

Dear all,
We know that (L)APW+lo is the best basis sets provided by WIEN2k. It's has extended successfully the idea of local orbital proposed by Singh, I think so. In (L)APW+lo, semicore and valence electrons are treated in the same way. I mean that the basis functions of semicore electrons and valence electrons are equivalent formally in the MT sphere. While in LAPW, the basis functions of valence electrons and semicore electrons are linear combination of sphere harmonics and LOs, respectively; they have different expresssions in MT spheres.The following is my notation.
For the cases that have either more than two semicore electrons (e.g. 6s, 5s, 4s), or unusual  broad bands, at least in principal, we can include three energy parameters to improve the description to the electrons in (L)APW+lo ,which has no access in LAPW. Is it right? Thank you for your response!
Best regards,


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Dongwen Zhang
National Univ. of  defense Technology
Changsha City,410073
P.R.C.
Phone: +86-731-4576016
Email: zhangdongwen2000 at yahoo.com.cn  
 WWW:
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--------------------------------------------------------------------------
Dongwen Zhang
National Univ. of  defense Technology
Changsha City,410073
P.R.C.
Phone: +86-731-4576016
Email: zhangdongwen2000 at yahoo.com.cn  
 WWW:
--------------------------------------------------------------------------






---------------------------------
Do You Yahoo!?
惠普TT游戏剧，玩游戏，中大奖！
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