电子结构计算方法研究进展

电子结构方法是化学物理研究中的一个重要的研究领域。电子结构方法普遍被用来计算分子和固体材料的各种物理和化学性质，并在理解各种化学反应机理方面有着重要的基础地位。改进现有方法、发展新的电子结构方法一直是该领域的研究热点。分析和讨论了电子结构计算方法特别是基于波函数的低标度电子结构方法研究的最新进展；报告了最近在定域关联方法的发展及其在有机光电材料理论研究的应用方面所作的工作，结果表明，定域关联方法可以在大幅度降低计算代价的同时保证计算精度，是一种很有前途的实现低标度电子结构方法的途径。

Recent advances in electronic structure methods

The study of electronic structure methods is an important field in chemical physics. Electronic structure methods are now widely used to study properties of molecules and solids, and are essential in understanding chemical reaction. It is always a hotspot to improve existing methods and to develop new tools. We review, in this article, the recent advances in electronic structure methods, especially in low-scaling methods based on wave function, and report our recent work in this field. We discussed the progresses we made recently on local correlation approach and its applications in studying properties of organic opto-electronic materials. We ended the article by presenting a perspective in the near future. The study shows local correlation approach is a promising way to develop new low scaling electronic structure methods.