Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates

Mathematics

• Artificial Neural Network 15%
• Cage 33%
• Cavity 13%
• Complex Potential 15%
• Costs 8%
• Curvilinear integral 66%
• Demonstrate 7%
• Diffusivity 14%
• Electronic Structure 17%
• Framework 6%
• Free Energy 25%
• Gas 22%
• Hydrogen 79%
• Inclusion 9%
• Influence 9%
• Integral Method 71%
• Integrate 12%
• Interaction 8%
• Machine Learning 26%
• Model 7%
• Molecular Dynamics Simulation 37%
• Molecules 23%
• Neural Networks 56%
• Parameterization 12%
• Potential Energy Surface 96%
• Promotion 16%
• Quantum Effects 18%
• Sampling Methods 13%
• Simulation 7%
• Simulation Methods 14%
• Training 12%
• Water 12%

Engineering & Materials Science

• Computer simulation 13%
• Costs 4%
• Crystalline materials 12%
• Electronic structure 17%
• Energy barriers 36%
• Free energy 28%
• Gases 13%
• Hydrates 67%
• Hydrogen 47%
• Machine learning 17%
• Molecules 23%
• Neural networks 36%
• Parameterization 12%
• Potential energy surfaces 100%
• Sampling 42%
• Water 6%