Huge-system quantum mechanical molecular dynamics simulation program, DCDFTBMD, has been mainly developed in Nakai research group at Waseda University. Several research projects supported the development and improvement of the program. The key idea that applies the divide-and-conquer (DC) technique to the density-functional tight-binding (DFTB) calculations was started with the discussion between Prof. Nakai and Prof. Irle in ~2011. At that time, Nakai group was intensively studying the DC method from the viewpoints of theory and applications. In fact, the DC technique was implemented into the defact-standard quantum chemical program package, GAMESS, by Dr. Kobayashi et al. . Irle group was pushing forward the researches using the DFTB simulations (eg. ). Owing to partial support of a grant for Field 2 “New Materials and Energy Creation” of the HPCI Strategic Program (SPIRE) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, as well as the Computational Materials Science Initiative (CMSI), the program development started. The PostDoc researcher of the project, Dr. Nishizawa, contributed the programming of the DC-DFTB calculations. The project was succeeded by the FLAGSHIP2020 project, MEXT within priority study 5 (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage, and use). The PostDoc researcher of the project, Dr. Nishimura, has contributed the programming of the molecular dynamics (MD) simulations based on the DC-DFTB force field in addition to the massive parallel implementation. The program was named as DC-DFTB-K, because it was designed for the massively parallel computers such as “K” computer . The serial version of the DCDFTBMD program has been simultaneously developed in Nakai group, mainly supported by the Waseda Research Institute for Science and Engineering (WISE) Project Research, “Social Implementation of Computational Chemistry”. Furthermore, the development of the general-purpose graphics processing unit (GPGPU) version of the DCDFTBMD program is starting in 2018, which is supported by the Grant-in-Aid for Scientific Research (S) (KAKENHI) “Elucidation of ubiquitous proton functions in photoreceptive proteins using quantum molecular dynamics”, Japan Society for the Promotion of Science (JSPS). All versions are now bundled in a suite of program, DCDFTBMD.
- “Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package“
M. Kobayashi, T. Akama, H. Nakai, J. Comput. Chem. Jpn., 8 (1), 1-12 (2009).
- “The C60 formation puzzle ‘solved’: QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism”
S. Irle, G. Zheng, Z. Wang, K. Morokuma, J. Phys. Chem. B, 110 (30), 14531-14545 (2006).
- “Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density functional tight-binding, and massively parallel computation”
H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai, J. Comput. Chem., 37 (21), 1983-1992 (2016).