Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

Physics & Astronomy

• initiators 85%
• configuration interaction 68%
• embedding 68%
• density functional theory 51%
• dissociation 18%
• lithium hydrides 17%
• covalent bonds 13%
• hydrogen 13%
• catalysis 12%
• benzene 11%
• fragments 9%
• projection 8%
• operators 7%
• orbitals 7%
• energy 6%
• curves 6%
• molecules 5%

Engineering & Materials Science

• Density functional theory 100%
• Discrete Fourier transforms 73%
• Covalent bonds 21%
• Hydrogen 21%
• Catalysis 17%
• Hydrides 16%
• Benzene 16%
• Lithium 14%
• Molecules 13%

Chemical Compounds

• Density Functional Theory 41%
• CCSD 24%
• Lithium Hydride 16%
• Coupled Cluster Singles and Doubles Theory 16%
• Ionic Bond 14%
• Covalent Bond 11%
• Hydrogen 11%
• Orbital 9%
• Dissociation 8%
• Benzene 7%
• Catalysis 7%
• Energy 5%
• Molecule 3%