物質科学シミュレーションのポータルサイト

Python version 2.4以降

要NumPy

Main Developers and Coordinators

• Michele Ceriotti, Head of the Laboratory for Computational Science and Modelling (COSMO) at EPFL, Lausanne.
• Mariana Rossi, Lise Meitner Independent Group Leader at the MPI for the Structure and Dynamics of Matter, Hamburg.
• Venkat Kapil, Oppenheimer Research Fellow, University of Cambridge, UK; Sydney Harvey Junior Research Fellow, Churchill College.
• Yair Litman, Walter Benjamin DFG fellow at Yusuf Hamied Department of Chemistry, University of Cambridge.

https://ipi-code.org/about/developers/

• レプリカ交換分子動力学 (REMD)
• 経路積分分子動力学 (PIMD).

• CP2K
• LAMMPS
• QUANTUM ESPRESSO

• 経路積分モンテカルロ法

Kapil et al., Comp. Phys. Comm. (2018)
Litman et al., J. Chem. Phys. 161, 062504 (2024)