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

Takeshi Yoshikawa; Hiromi Nakai

doi:10.1007/s00214-015-1650-6

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

Takeshi Yoshikawa, Hiromi Nakai

先進理工学部

研究成果: Article › 査読

4 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
巻	134
号	5
DOI	https://doi.org/10.1007/s00214-015-1650-6
出版ステータス	Published - 2015 5 1

ASJC Scopus subject areas

Physical and Theoretical Chemistry

文献へのアクセス

10.1007/s00214-015-1650-6

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引用スタイル

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AB - 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.

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