Projector-free capped-fragment scheme within density functional embedding theory for covalent and ionic compounds

Engineering & Materials Science

• Carrier concentration 100%
• Wave functions 97%
• Molecules 45%
• Covalent bonds 38%
• Quantum theory 34%
• Biomolecules 33%
• Atoms 24%
• Electrons 23%
• Crystals 23%
• Oxides 20%
• Metals 15%
• Costs 8%

Chemical Compounds

• Electron Density 64%
• Simulation 44%
• Environment 40%
• Covalent Bond 35%
• Partition 35%
• Organic Molecule 32%
• Metal Oxide 29%
• Molecular Cluster 23%
• Chemistry 20%
• Electron Particle 19%
• Molecule 12%
• Surface 11%

Physics & Astronomy

• projectors 78%
• embedding 72%
• fragments 59%
• covalent bonds 7%
• molecules 6%
• metal oxides 6%
• partitions 6%
• quantum mechanics 5%
• chemistry 5%
• interactions 5%
• simulation 4%
• costs 4%
• orbitals 4%
• augmentation 3%
• atoms 3%
• crystals 3%
• electrons 2%