The Importance of Being Inconsistent.
The Importance of Being Inconsistent.
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DOI：
10.1146/annurev-physchem-052516-044957
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发表时间：
2016-11
影响因子：
14.7
通讯作者：
A. Wasserman;J. Nafziger;Kaili Jiang;Min‐Cheol Kim;Eunji Sim;K. Burke
中科院分区：
文献类型：
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作者：
A. Wasserman;J. Nafziger;Kaili Jiang;Min‐Cheol Kim;Eunji Sim;K. Burke
我们回顾了自洽在密度泛函理论中的作用。我们将最近的一个分析应用于Kohn-Sham和无轨道DFT，以及划分DFT，这推广了标准DFT的所有方面。在每种情况下，分析区分近似泛函中的误差和自洽密度中的误差。这有助于深入了解DFT计算中许多误差的来源，特别是那些经常归因于自我相互作用或离域误差的误差。在许多类别的问题中，通过使用更好的密度可以大大减少误差。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例子。
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.