The Importance of being consistent
Abstract
We review the role of self-consistency in density functional theory. 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, many of their applications, and give simple pedagogical examples.
Cite
@article{arxiv.1611.06659,
title = {The Importance of being consistent},
author = {Adam Wasserman and Jonathan Nafziger and Kaili Jiang and Min-Cheol Kim and Eunji Sim and Kieron Burke},
journal= {arXiv preprint arXiv:1611.06659},
year = {2016}
}
Comments
submitted for publication to the Annual Review of Physical Chemistry