Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer,density‐functional tight‐binding,and massively parallel computation |
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| Authors: | Hiroaki Nishizawa Yoshifumi Nishimura Masato Kobayashi Stephan Irle Hiromi Nakai |
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| Affiliation: | 1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Japan;2. Research Institute for Science and Engineering, Waseda University, Tokyo, Japan;3. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan;4. ESICB, Kyoto University, Kyoto, Japan;5. PRESTO, Japan Science and Technology Agency, Kawaguchi, Japan;6. Department of Chemistry, Graduate School of Science, and Institute of Transformative Bio‐Molecules (WPI‐ITbM), Nagoya University, Nagoya, Japan;7. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan;8. CREST, Japan Science and Technology Agency, Kawaguchi, Japan |
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| 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. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | quantum mechanical molecular dynamics linear‐scaling divide‐and‐conquer method density‐functional tight‐binding method massively parallel computation |
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