1. A rotational/roto-translational constraint method for condensed matter.
- Author
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Yang, Jitai, Li, Ke, Liu, Jia, Nie, Jia, and Li, Hui
- Subjects
- *
CONSTRAINT algorithms , *CONDENSED matter , *MOLECULAR rotation , *SOLID electrolytes , *ROTATIONAL motion - Abstract
Molecular rotations influence numerous condensed matter phenomena but are often difficult to isolate in molecular dynamics (MD) simulations. This work presents a rotational/roto-translational constraint algorithm designed for condensed matter simulations. The method is based on the velocity Verlet scheme, ensuring a direct constraint on velocity and simplifying implementation within material simulation software packages. We implemented the algorithm in a customized version of a CP2K package and validated its effectiveness through MD simulations of molecule and crystal. The results demonstrate successful selective constraint of rotational and roto-translational motions, enabling stable long-term simulations. This capability opens avenues for studying rotation-related phenomena (e.g., paddle-wheel mechanism in solid-state electrolytes) and constrained sampling. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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