Electronic temperature in divide-and-conquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence

Tomoko Akama, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.

Original languageEnglish
Pages (from-to)2706-2713
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number12
DOIs
Publication statusPublished - 2009 Oct

Keywords

  • Divide-and-conquer method
  • Electronic temperature
  • Low-scaling electronic structure calculation
  • Self-consistent field convergence
  • Varying fractional occupation number

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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