期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 37, 期 21, 页码 1983-1992出版社
WILEY
DOI: 10.1002/jcc.24419
关键词
quantum mechanical molecular dynamics; linear-scaling divide-and-conquer method; density-functional tight-binding method; massively parallel computation
资金
- JSPS KAKENHI [25810011]
- Computational Materials Science Initiative (CMSI)
- Strategic Programs for Innovative Research (SPIRE) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan
- FLAGSHIP2020, MEXT
- Grants-in-Aid for Scientific Research [16J05827, 26248009, 15K13629, 25810011, 15H00908] Funding Source: KAKEN
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. (c) 2016 Wiley Periodicals, Inc.
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