Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
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. © 2016 Wiley Periodicals, Inc.
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, 444-8585, Japan.
Hiroaki
H
Nishizawa
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, 444-8585, Japan.|Research Institute for Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.
Yoshifumi
Y
Nishimura
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan.|ESICB, Kyoto University, Kyoto, 615-8520, Japan.|PRESTO, Japan Science and Technology Agency, Kawaguchi, 332-0012, Japan.
Masato
0000-0002-4001-3581
M
Kobayashi
Department of Chemistry, Graduate School of Science, and Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya, 464-8602, Japan.
Stephan
S
Irle
Research Institute for Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.|ESICB, Kyoto University, Kyoto, 615-8520, Japan.|Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.|CREST, Japan Science and Technology Agency, Kawaguchi, 332-0012, Japan.
Hiromi
H
Nakai
density-functional tight-binding method; linear-scaling divide-and-conquer method; massively parallel computation; quantum mechanical molecular dynamics