Bypassing the Kohn-Sham equations with machine learning

Keyphrases

• Machine Learning 100%
• Density Functional 100%
• Kohn-Sham Equation 100%
• Molecular Dynamics Simulation 50%
• Molecular Systems 50%
• Electronic Structure 50%
• Energy Density 50%
• Density Functional Theory 50%
• Energy Functional 50%
• Proton Transfer Mechanism 50%
• Density Map 50%
• Structure Problem 50%
• Potential Density 50%
• Kohn-Sham 50%
• Malonaldehyde 50%
• Machine Learn 50%
• Large Systems 50%
• Density Model 50%
• Computer Time 50%
• Intramolecular Proton Transfer 50%

Material Science

• Density 100%
• Energy Density 20%
• Transfer Process 20%
• Energy Levels 20%

Chemical Engineering

• Learning System 100%