ADF Highlight：锕系-惰性气体配合物、Au₂₀ (2003，Science)

参考文献：

J. Li, B. E. Bursten, B. Liang and L. Andrews, Noble GasÐctinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices. Science 295, 2242 (2002).
J. Li, X. Li, H.-J. Zhai and L.-S. Wang Au₂₀: A Tetrahedral Cluster. Science 299, 864 (2003).

西北太平洋国家实验室李隽博士（现任清华大学教授）及其合作者，使用ADF的相对论密度泛函研究了锕系-惰性气体络合物 CUO(Ng)x (Science, 2002, 295, 2242-2245) ，以及超稳定的Au₂₀ 金字塔形分子(Science, 2003, 299, 864-867).

李隽博士等人使用ADF对上述体系进行了几何结构优化，计算了振动频率、能量、激发态、溶剂化效应，以及一些其他的物理化学性质。

李隽博士说，”The unique relativistic quantum chemistry features of the ADF program greatly facilitate our research, the problems that we are investigating are highly challenging because of the complexity of the heavy-element systems and the size of the molecules. We benefited a great deal from ADF because of its superb efficiency, robust parallel scalability, and high accuracy. Without ADF and the high performance computing resources we have in our laboratory, it would be difficult for us to fulfill what we have accomplished. We have been very pleased with many of the state-of-the-art features available in ADF for tackling transition-metal and heavy-element systems“.

点评：对于重金属体系，例如锕系、Hg、Au、Pt等等，相对论效应往往比较明显。ADF能够对重金属体系进行更精确的第一性原理（相对论密度泛函）计算。ADF支持1到118号所有元素的全电子相对论密度泛函计算。