Robust mixing for ab initio quantum mechanical calculations

L. D. Marks, D. R. Luke

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

We study the general problem of mixing for ab initio quantum mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broyden's second method for solving the self-consistent field equations of Kohn-Sham density-functional theory. The algorithm is robust, requires relatively little fine tuning, and appears to outperform the current state of the art, converging for cases that defeat many other methods. We compare our technique to the conventional methods for problems ranging from simple to nearly pathological.

Original languageEnglish (US)
Article number075114
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number7
DOIs
StatePublished - Aug 18 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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