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ÏÂÃæÊÇÉó¸åÈËÒâ¼û£º The authors have not provided a clear description of the PBC method of calculations. nothing about Brillouin zone integration, nothing about lattice summations.These are key points when calculating the band structures of polymers and these should be performed appropriately to get reliable results. ÇëºÃÐÄÈË£¬¸ßÊÖ¶ÔÖÜÆÚ±ß½çÌõ¼þ·½·¨Á˽âµÄ¸øÎÒµãÖ¸µã.ÎÒÓ¦¸ÃÈçºÎ»Ø´ðÉó¸åÈËÄØ£¿ |
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cadick(½ð±Ò+1): 2010-04-22 00:50
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