Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer.

Original languageEnglish
Pages (from-to)1983-1992
Number of pages10
JournalJournal of Computational Chemistry
DOIs
Publication statusPublished - 2016 Aug 5

Keywords

  • density-functional tight-binding method
  • linear-scaling divide-and-conquer method
  • massively parallel computation
  • quantum mechanical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation'. Together they form a unique fingerprint.

  • Cite this