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

Yoshifumi Nishimura; Hiromi Nakai

doi:10.1246/cl.210263

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

Yoshifumi Nishimura, Hiromi Nakai^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1546-1550
Number of pages	5
Journal	Chemistry Letters
Volume	50
Issue number	8
DOIs	https://doi.org/10.1246/cl.210263
Publication status	Published - 2021 Aug

Keywords

Density functional tight-binding method
Divide-and-conquer method
Massively parallel computation

ASJC Scopus subject areas

Chemistry(all)

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10.1246/cl.210263

Cite this

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

abstract = "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.",

keywords = "Density functional tight-binding method, Divide-and-conquer method, Massively parallel computation",

author = "Yoshifumi Nishimura and Hiromi Nakai",

note = "Funding Information: This study was supported in part by a Grant-in-Aid for Scientific Research (S) (JSPS KAKENHI Grant Numbers: JP18H05264 and JP20H05673). This study used computational resources of the supercomputer Fugaku provided by RIKEN through the HPCI System Research Project (Project ID: hp200221). Publisher Copyright: {\textcopyright} 2021 Chemical Society of Japan. All rights reserved.",

year = "2021",

month = aug,

doi = "10.1246/cl.210263",

language = "English",

volume = "50",

pages = "1546--1550",

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AU - Nishimura, Yoshifumi

AU - Nakai, Hiromi

N1 - Funding Information: This study was supported in part by a Grant-in-Aid for Scientific Research (S) (JSPS KAKENHI Grant Numbers: JP18H05264 and JP20H05673). This study used computational resources of the supercomputer Fugaku provided by RIKEN through the HPCI System Research Project (Project ID: hp200221). Publisher Copyright: © 2021 Chemical Society of Japan. All rights reserved.

PY - 2021/8

Y1 - 2021/8

N2 - 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.

AB - 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.

KW - Density functional tight-binding method

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KW - Massively parallel computation

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

Abstract

Keywords

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