Computing the self-consistent field in Kohn-Sham density functional theory

N. D. Woods*, M. C. Payne, P. J. Hasnip

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory (DFT). The aims of this work are two-fold. First, we explore the properties of Kohn-Sham DFT as it pertains to the convergence of self-consistent field iterations. Sources of inefficiencies and instabilities are identified, and methods to mitigate these difficulties are discussed. Second, we introduce a framework to assess the relative utility of algorithms in the present context, comprising a representative benchmark suite of over fifty Kohn-Sham simulation inputs, the scf-x n suite. This provides a new tool to develop, evaluate and compare new algorithms in a fair, well-defined and transparent manner.

Original languageEnglish
Article number453001
JournalJournal of Physics Condensed Matter
Issue number45
Publication statusPublished - 14 Aug 2019

Bibliographical note

Publisher Copyright:
© 2019 IOP Publishing Ltd.


  • density functional theory
  • density mixing
  • non-linear optimisation
  • numerical analysis
  • self-consistent field methods

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