Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks

Article Chemistry, Physical

Inhibition of lithium dendrite growth with highly concentrated ions: cellular automaton simulation and surrogate model with ensemble neural networks

Tong Gao et al.

Summary: A lattice Monte Carlo simulation was developed to study the effect of small ions on lithium dendrite growth. The ions form electrostatic shields and affect the electric-field screening, leading to notable changes in dendrite morphology. Large salts like ionic liquids significantly inhibit dendrite growth, with physical properties playing a key role.

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2022)

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Article Chemistry, Physical

A neural network-assisted open boundary molecular dynamics simulation method

J. E. Floyd et al.

Summary: A neural network-assisted molecular dynamics method has been developed to reduce the computational cost of open boundary simulations and accurately represent the effects of unmodeled surrounding fluid.

JOURNAL OF CHEMICAL PHYSICS (2022)

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Article Multidisciplinary Sciences

Neural network representation of electronic structure from ab initio molecular dynamics

Qiangqiang Gu et al.

Summary: The introduced neural network representation effectively predicts the electronic structure of crystalline materials based on first-principles, coupled with machine learning molecular dynamics for efficient and accurate electronic evolution and sampling; this method can calculate the spectral function and optical conductivity of one-dimensional charge-density wave materials, revealing certain physical properties of specific processes.

SCIENCE BULLETIN (2022)

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Article Physics, Multidisciplinary

Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics

Aravind Krishnamoorthy et al.

Summary: The study utilized neural network quantum molecular dynamics to investigate the static dielectric constant and its temperature dependence for liquid water, building two deep neural networks for predicting and computing relevant data.

PHYSICAL REVIEW LETTERS (2021)

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Article Chemistry, Physical