English

Construction of coarse-grained molecular dynamics with many-body non-Markovian memory

Computational Physics 2023-12-01 v1 Chemical Physics Fluid Dynamics

Abstract

We introduce a machine-learning-based coarse-grained molecular dynamics (CGMD) model that faithfully retains the many-body nature of the inter-molecular dissipative interactions. Unlike common empirical CG models, the present model is constructed based on the Mori-Zwanzig formalism and naturally inherits the heterogeneous state-dependent memory term rather than matching the mean-field metrics such as the velocity auto-correlation function. Numerical results show that preserving the many-body nature of the memory term is crucial for predicting the collective transport and diffusion processes, where empirical forms generally show limitations.

Keywords

Cite

@article{arxiv.2304.09044,
  title  = {Construction of coarse-grained molecular dynamics with many-body non-Markovian memory},
  author = {Liyao Lyu and Huan Lei},
  journal= {arXiv preprint arXiv:2304.09044},
  year   = {2023}
}