Potential-functional embedding theory for molecules and materials

Keyphrases

• Embedding Theory 100%
• Functional Embeddings 100%
• Potential Functional 100%
• Embedding Potential 80%
• Energy Functional 60%
• Total Energy 40%
• Charge Transfer 20%
• Numerical Examples 20%
• Structure Optimization 20%
• Spin-polarized 20%
• Dual Problem 20%
• Water Adsorption 20%
• Order of Accuracy 20%
• Sodium Chloride 20%
• Nuclear Dynamics 20%
• Density Functional 20%
• Number of Electrons 20%
• Hydrogen Atom 20%
• Magnesium Oxide 20%
• Chain of Atoms 20%
• (001) Surface 20%
• Homonuclear 20%
• Fractional number 20%
• Density-based Embedding 20%
• Heteronuclear Diatomic Molecules 20%
• Functional Formalism 20%

Chemistry

• Hydrogen Atom 100%
• Sodium Chloride 100%
• Diatomics 100%
• Magnesium Oxide 100%