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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)1546-1550
Number of pages5
JournalChemistry Letters
Volume50
Issue number8
DOIs
Publication statusPublished - 2021 Aug

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint

Dive into the research topics of 'Quantum chemical calculations for up to one hundred million atoms using dcdftbmd code on supercomputer fugaku'. Together they form a unique fingerprint.

Cite this