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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2404.15517 |
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Table of Contents:
- 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.