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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel computation
Author(s) -
Nishizawa Hiroaki,
Nishimura Yoshifumi,
Kobayashi Masato,
Irle Stephan,
Nakai Hiromi
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24419
Subject(s) - massively parallel , computer science , tight binding , divide and conquer algorithms , computational science , molecular dynamics , scaling , quantum , interpolation (computer graphics) , linear scale , parallel computing , density functional theory , computation , electronic structure , statistical physics , algorithm , physics , quantum mechanics , mathematics , motion (physics) , geometry , geodesy , artificial intelligence , geography
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.