Quantum chemical calculations for up to one hundred million atoms using dcdftbmd code on supercomputer fugaku

Yoshifumi Nishimura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

抄録

DCDFTBMD developed in our group was an efficient quantum chemical calculation code based on the divide-and-conquer density functional tight-binding (DC-DFTB) method. The bottleneck for its applications to over tens of million atoms was the required memory size. Herein, we optimized array setting and a newly implemented direct self-consistent charge (SCC) algorithm. Using 6144 nodes of the supercomputer Fugaku, the modified code enabled energy calculations at the SCC and non-SCC levels for approximately 5.4 x 107 and 1.1 x 108 atoms, respectively.

本文言語English
ページ(範囲)1546-1550
ページ数5
ジャーナルChemistry Letters
50
8
DOI
出版ステータスPublished - 2021 8

ASJC Scopus subject areas

  • 化学 (全般)

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