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

Takeshi Yoshikawa, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

5 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号53
ジャーナルTheoretical Chemistry Accounts
134
5
DOI
出版ステータスPublished - 2015 5 1

ASJC Scopus subject areas

  • 物理化学および理論化学

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