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×î½ü»ØÀ´Éó¸åÒâ¼û£¬¶ÔÎҵļÆËã·½·¨Ìá³öÖÊÒÉ:"Finally there is a methodology issue: the functionals applied in PW calculations lack the exact exchange which is often proved to be very important in the accurate calculations of reaction barriers. Especially, when the barrier is due to bond formations and breakings, the GGA functionals underestimate the barriers because of the improper treatment of the self-interaction contributions. The extent of the underestimation should be addressed and given."
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The extent of the underestimation should be addressed and given.
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the functionals applied in PW calculations lack the exact exchange which is often proved to be very important in the accurate calculations of reaction barriers. Especially, when the barrier is due to bond formations and breakings, the GGA functionals underestimate the barriers because of the improper treatment of the self-interaction contributions.

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2Â¥: Originally posted by itpfeng at 2013-02-27 23:46:40
The extent of the underestimation should be addressed and given.
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3Â¥: Originally posted by xylv0929 at 2013-02-28 09:31:24
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