| Autor: |
Yang, Jitai, Li, Ke, Liu, Jia, Nie, Jia, Li, Hui |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
J. Chem. Phys. 161, 054101 (2024) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1063/5.0216913 |
| Popis: |
In condensed matter physics, particularly in perovskite materials, the rotational motion of molecules and ions is associated with important issues such as ion conduction mechanism. Constrained Molecular Dynamics (MD) simulations offer a means to separate translational, vibrational, and rotational motions, enabling the independent study of their effects. In this study, we introduce a rotational and roto-translational constraint algorithm based on the Velocity Verlet integrator, which has been implemented into a homebrew version of the CP2K package. The MD results show that our program can selectively constrain the molecules and ions in the system and support long-time MD runs. The algorithm can help the future study of important rotation related dynamic problems in condensed matter systems. |
| Databáze: |
arXiv |
| Externí odkaz: |
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