Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems)

L. D. Marks*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Density functional theory calculations use a significant fraction of current supercomputing time. The resources required scale with the problem size, the internal workings of the code, and the number of iterations to convergence, with the latter being controlled by what is called “mixing”. This paper describes a new approach to handling trust regions within these and other fixed-point problems. Rather than adjusting the trust region based upon improvement, the prior steps are used to estimate what the parameters and trust regions should be, effectively estimating the optimal Polyak step from the prior history. Detailed results are shown for eight structures using both the “good” and “bad” multisecant versions as well as the Anderson method and a hybrid approach, all with the same predictive method. Additional comparisons are made for 36 cases with a fixed algorithm greed. The predictive method works well independent of which method is used for the candidate step, and it is capable of adapting to different problem types particularly when coupled with the hybrid approach.

Original languageEnglish (US)
Pages (from-to)5715-5732
Number of pages18
JournalJournal of Chemical Theory and Computation
Issue number9
StatePublished - Sep 14 2021

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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