Authors
Mahmudul Islam, Md Shajedul Hoque Thakur, Satyajit Mojumder, Mohammad Nasim Hasan
Publication date
2021/2/15
Journal
Computational Materials Science
Volume
188
Pages
110187
Publisher
Elsevier
Description
Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural network (MPINN) to achieve long-range MD simulation results over a large sample space with significantly less computational cost. The fidelity of our present multi-fidelity study is based on the integration timestep size of MD simulations. While MD simulations with larger timestep produce results with lower level of accuracy, it can provide enough computationally cheap training data for the MPINN to learn an accurate relationship between these low-fidelity results and high-fidelity MD results obtained using smaller simulation timestep. We have performed two benchmark studies, involving one and two component Lennard-Jones systems, to determine the optimum percentage of …
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