A Portal Site of Materials Science Simulation

x86_64 (64 bit) architecture with Linux operating systems

Hiroaki Nishizawa (Institute for Molecular Science), Yoshifumi Nishimura (Institute for Molecular Science, Research Institute for Science and Engineering, Waseda University), Masato Kobayashi (Faculty of Science, Hokkaido University), Stephan Irle (Graduate School of Science, Nagoya University), Hiromi Nakai (School of Advanced Science and Engineering, Waseda University)

• “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).
• “Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations”
  Y. Nishimura, H. Nakai, J. Comput. Chem., 39 (2), 105-116 (2017).

The program was named as DC-DFTB-K.