Noneigenstate Ab Initio Density Matrix Downfolding for Constructing Model Hamiltonians in Quantum Chemistry

Keyphrases

• Model Hamiltonian 100%
• Density Matrix 100%
• Quantum Chemistry 100%
• Chemical System 33%
• Physical Phenomena 16%
• Active Sites 16%
• Benzene 16%
• Energy Spectrum 16%
• Physical Model 16%
• Physical Interaction 16%
• Fe(IV) 16%
• Naphthalene 16%
• Quantum Mechanics 16%
• Computational Efficiency 16%
• Optimized Model 16%
• System of Interest 16%
• Practical Performance 16%
• Chemical Phenomena 16%
• FeSe 16%
• Core Behaviors 16%
• Reduced Computational Cost 16%
• 2-oxoglutarate Oxygenase 16%

Physics

• Quantum Chemistry 100%
• Energy Spectra 50%
• Physical Phenomena 50%
• Quantum Theory 50%
• Catalysis 50%
• Chemical Phenomena 50%
• Chemistry 50%
• Complex System 50%
• Biochemistry 50%

Chemistry

• Quantum Chemistry 100%
• Density Matrix 100%
• Chemistry 20%
• Oxygenase 20%
• Catalysis 20%
• Models (Physical) 20%
• Quantum Theory 20%
• Naphthalene 20%
• Biochemistry 20%
• Benzene 20%