当前位置: X-MOL 学术Annu. Rev. Phys. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
The Importance of Being Inconsistent
Annual Review of Physical Chemistry ( IF 14.7 ) Pub Date : 2017-05-02 00:00:00 , DOI: 10.1146/annurev-physchem-052516-044957
Adam Wasserman 1, 2 , Jonathan Nafziger 1 , Kaili Jiang 2 , Min-Cheol Kim 3 , Eunji Sim 3 , Kieron Burke 4
Affiliation  

We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. We review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

中文翻译:


前后矛盾的重要性

我们回顾了自洽在密度泛函理论(DFT)中的作用。我们对Kohn-Sham和无轨道DFT以及分区DFT进行了最新分析,归纳了标准DFT的各个方面。在每种情况下,分析都将近似功能的误差与自洽密度的误差区分开来。这样就可以洞察DFT计算中许多错误的起因,尤其是那些通常归因于自交互或离域错误的错误。在许多类型的问题中,可以通过使用更好的密度来大大减少错误。我们回顾了这些方法的历史,讨论了它们的许多应用,并给出了简单的教学示例。

更新日期:2017-05-02
down
wechat
bug