Recent application of calculations of metal complexes based on density functional theory
Recent application of calculations of metal complexes based on density functional theory
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DOI：
10.1039/c6ra16168e
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发表时间：
2016-08
期刊：
影响因子：
3.9
通讯作者：
Shi‐Chao Qi;J. Hayashi;Lu Zhang
中科院分区：
文献类型：
--
作者：
Shi‐Chao Qi;J. Hayashi;Lu Zhang
密度泛函理论（DFT）已成为广泛应用于化学领域的计算工具.由于它的适用性，DFT计算涉及金属配合物的评论。介绍了DFT的应用成果和DFT的多种使用方式。简要介绍了交换关联泛函和弱相互作用修正的发展。此外，不同的泛函的实际应用进行了比较，并就泛函的选择提出了建议。基本上有两种方法可以获得高精度的交换相关泛函，从从头算方法中借用轨道的概念在可预见的将来在DFT中仍然是不可避免的。
Density functional theory (DFT) has become a widely applied computational tool in most chemistry fields. Because of its applicability, DFT calculations involving metal complexes are reviewed. The achievements in the applications of DFT and the diverse DFT usage modes are shown. Developments of exchange–correlation functionals and weak interaction corrections are concisely illustrated. Moreover, practical applications of different functionals are compared and suggestions regarding the selection of functionals are presented. There are basically two methods of obtaining highly accurate exchange–correlation functionals, and borrowing the concept of orbitals from ab initio method is still unavoidable in DFT for the foreseeable future.