Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters
Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters
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使用密度泛函方法研究稀有气体离子簇的稳定性和结构：氦簇的研究
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
M. P. Lara
中科院分区：
文献类型：
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作者：
F. Gianturco;M. P. Lara
本文分析了密度泛函理论（DFT）方法对交换力和相关力的几种建模方法，研究了它们在评价尺寸增大的氦离子团簇可能的竞争结构时的效率和可靠性。本研究考察了n从1到7的He{sub n}{sup +}系统，并将目前的计算与使用更传统、更计算密集的配置交互（CI）方法的早期评估进行了比较。目前的结果表明，确实有可能在减少计算时间和随后的结构信息质量之间取得富有成效的平衡。参62。， 1图，8页。
Several modelings of exchange and correlation forces which can be carried out using density functional theory (DFT) methods have been analyzed to study their efficiency and reliability when evaluating possible competing structures of helium ionic clusters of increasing size. This study examines He{sub n}{sup +} systems with n from 1 to 7 and compares the present calculations with earlier evaluations that used more conventional, and more computationally intensive, methods with configuration interaction (CI) approaches. The present results indicate that it is indeed possible to strike a fruitful balance between reduction of computational times and quality of the ensuing structural information. 62 refs., 1 fig., 8 tabs.