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future_wl

木虫 (著名写手)

[求助] 为什么在随机相近似(RPA)中讨论波恩有效电荷(BEC)没有意义呢?

刚在介绍DFPT的网站上看到这样一句话:

Look for
BORN EFFECTIVE CHARGES (in e, cummulative output)
Mind: you will find this entry only if LRPA=.FALSE. (default), sincethe Born-effective charges in the RPA tend to be nonsensical.

想了解一下RPA的基本原理,为什么在RPA中讨论BEC没有意义呢?
请专家指导!

[ Last edited by future_wl on 2013-11-5 at 09:54 ]
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future_wl

木虫 (著名写手)

是不是只有在杂化泛函计算(含Hartree势)的时候才需要考虑RPA,普通的DFT不用考虑RPA啊?
请指正!
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2楼2013-11-05 10:21:41
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