A divide-and-conquer method with approximate Fermi levels for parallel computations

Takeshi Yoshikawa, Hiromi Nakai

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.

Original languageEnglish
Article number53
JournalTheoretical Chemistry Accounts
Volume134
Issue number5
DOIs
Publication statusPublished - 2015 May 1

Keywords

  • Common Fermi level
  • Divide-and-conquer method
  • Linear-scaling computation
  • Parallel computation
  • Self-consistent field calculation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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