language-icon Old Web
English
Sign In

The Importance of being consistent

2016 
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.
    • Correction
    • Cite
    • Save
    • Machine Reading By IdeaReader
    117
    References
    0
    Citations
    NaN
    KQI
    []