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

36 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

Fingerprint

Tight-binding
Divide and conquer
Parallel Computation
Density Functional
Molecular Dynamics Simulation
Molecular dynamics
Computer simulation
Potential energy surfaces
Fermi level
Interpolation
Potential Energy Surface
Atoms
Geometry
Parallel Programs
Dynamic Simulation
Molecular Dynamics
High Efficiency
Interpolate
Scaling
Gradient

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

Cite this

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AU - Kobayashi, Masato

AU - Irle, Stephan

AU - Nakai, Hiromi

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