DC-DFTB om Winmostar

The DFTB method can be utilized to simulate chemical reactions of large systems.
By applying the DC (divide-and-conquer) method, calculation times can be significantly reduced in comparison to the standard DFTB.

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Educational institutions: $900/user
Corporations & governmental organizations:$9,000/user


Technical Background

Original paper on theory and program implementation

(1)“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). (DOI: 10.1002/jcc.24419)

Case study (Underwater diffusion of protons(H+))

(2)“Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system”,
H. Nakai, A. W. Sakti, Y. Nishimura, J. Phys. Chem. B, 120 (1), 217–221 (2016). (DOI: 10.1021/acs.jpcb.5b12439)

Case study (CO2 chemical absorption)

(3)“Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations”,
H. Nakai, Y. Nishimura, T. Kaiho, T. Kubota, H. Sato, Chem. Phys. Lett., 647, 127–131 (2016). (DOI: 10.1016/j.cplett.2016.01.059)

Case study (Underwater diffusion of hydroxide (OH-) ion)

(4)“Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water”,
A. W. Sakti, Y. Nishimura, H. Nakai, J. Phys. Chem. B, 121, 1362–1371 (2017). (DOI: 10.1021/acs.jpcb.????)

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