Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
作者： Hiroaki Nishizawa , Yoshifumi Nishimura , Masato Kobayashi , Stephan Irle , Hiromi Nakai
DOI: 10.1002/JCC.24419
关键词: Massively parallel 、 Tight binding 、 Divide and conquer algorithms 、 Theoretical computer science 、 Potential energy surface 、 Reaction dynamics 、 Computer science 、 Molecular dynamics 、 Computational science 、 Interpolation 、 Energy minimization
摘要: The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. functions perform large scale geometry optimization and with DC-DFTB potential energy surface are implemented called DC-DFTB-K. A novel interpolation-based algorithm developed for parallelizing determination Fermi level in DC method. performance DC-DFTB-K assessed using laboratory computer K computer. Numerical tests show high efficiency program, single-point gradient calculation one-million-atom system completed within 60 s 7290 nodes © 2016 Wiley Periodicals, Inc.
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