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 lar...

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Bibliographic Details
Published in:Journal of computational chemistry Vol. 37; no. 21; pp. 1983 - 1992
Main Authors: Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi
Format: Journal Article
Language:English
Published: United States Blackwell Publishing Ltd 05.08.2016
Wiley Subscription Services, Inc
Subjects:
Chemical reactions
Computer simulation
density-functional tight-binding method
Geometry
Interpolation
linear-scaling divide-and-conquer method
massively parallel computation
Optimization algorithms
quantum mechanical molecular dynamics
Quantum theory
quantum mechanical molecular dynamics
density-functional tight-binding method
massively parallel computation
linear-scaling divide-and-conquer method
ISSN:0192-8651, 1096-987X, 1096-987X
Online Access:Get full text
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Summary: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. 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 called DC‐DFTB‐K that can be routinely applied to on‐the‐fly molecular reaction dynamics simulations of large systems. Numerical tests based on calculations of water clusters in a cubic box show a single‐point energy gradient calculation of a one‐million‐atom system is completed within 60 s using 7290 nodes of the K computer.
Bibliography:JSPS KAKENHI - No. 25810011
Computational Materials Science Initiative (CMSI), Strategic Programs for Innovative Research (SPIRE) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and FLAGSHIP2020, MEXT within priority study 5 (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use)
ArticleID:JCC24419
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.24419