Yoshifumi Nishimura, Hiromi Nakai. Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes. The Journal of Chemical Physics. 2023. 158. 16. 164101-164101
Yoshifumi Nishimura, Hiromi Nakai. Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations. The Journal of Chemical Physics. 2023. 158. 5. 054106-054106
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura. Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The Journal of Physical Chemistry A. 2023. 127. 3. 589-618
Hiromi Nakai, Toshiaki Takemura, Junichi Ono, Yoshifumi Nishimura. Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models. The Journal of Physical Chemistry B. 2021. 125. 39. 10947-10963
Yoshifumi Nishimura, Hiromi Nakai. Quantum Chemical Calculations for up to One Hundred Million Atoms Using Dcdftbmd Code on Supercomputer Fugaku. Chemistry Letters. 2021. 50. 8. 1546-1550
Recent updates of DCDFTBMD program: Theory, implementation, and applications
(Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10) 2023)
Recently added features in DCDFTBMD program
(New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022) 2022)
Recent developments in divide-and-conquer density functional tight-binding method
(The 2021 International Chemical Congress of Pacific Basin Societies 2021)
DCDFTBMD: Divide-and-conquer density functional tight-binding program for huge-system quantum mechanical molecular dynamics simulations
(New Horizons in Scientific Software: from Legacy Codes to Modular Environments (NHISS2020) 2020)