On the accuracy of the total energy pseudopotential scheme applied to small molecules

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27598

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题名:	On the accuracy of the total energy pseudopotential scheme applied to small molecules
作者:	Milman, V.;李明憲;Lee, M. H.
贡献者:	淡江大學物理學系
日期:	1996-04-11
上传时间:	2009-12-31 10:29:00 (UTC+8)
出版者:	American Chemical Society (ACS)
摘要:	The accuracy of the calculation of the equilibrium geometry of small molecules using the pseudopotential solid state code CASTEP is analyzed. The results of the density functional calculations are presented for alkaline earth dihalides and for the metal−organic molecule Ba(C5H5)2. The density functional theory predicts qualitatively correct geometry in all cases where the accuracy of 0.01 eV in total energy is sufficient to distinguish between different local extrema. CASTEP implementation of the gradient-corrected exchange-correlation functional is shown to be in all cases superior to the local density approximation approach.
關聯:	Journal of Physical Chemistry 100(15), pp.6093-6096
DOI:	10.1021/jp952664e
显示于类别:	[物理學系暨研究所] 期刊論文

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