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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Vydané v:	Journal of computational chemistry Ročník 37; číslo 21; s. 1983 - 1992
Hlavní autori:	Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States Blackwell Publishing Ltd 05.08.2016 Wiley Subscription Services, Inc
Predmet:	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
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Shrnutí:	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.
Bibliografia:	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 ark:/67375/WNG-3J84LX7T-0 istex:41C9FEB6888C1F6708193A40894F1B8500A2DF6F SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 14 ObjectType-Article-1 ObjectType-Feature-2 content type line 23
ISSN:	0192-8651 1096-987X 1096-987X
DOI:	10.1002/jcc.24419