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arxiv: 1611.06659 · v1 · pith:O3AELQAQnew · submitted 2016-11-21 · ⚛️ physics.chem-ph

The Importance of being consistent

classification ⚛️ physics.chem-ph
keywords errorsmanyanalysisdensityreviewapplicationsapplyapproaches
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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.

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