Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics

Keyphrases

• Wave Function 100%
• Molecular Electronic Structure 100%
• Electronic Dynamics 100%
• Ground State Energy 66%
• Theory Model 33%
• Raman Spectroscopy 33%
• Real System 33%
• Non-relativistic 33%
• Electronic Structure Methods 33%
• System of Interest 33%
• Machine Learning 33%
• Electronic Structure Calculations 33%
• Density Functional Theory 33%
• Dissociation 33%
• Potential Functional 33%
• Accurate Algorithm 33%
• Spin State 33%
• Computationally Efficient Algorithms 33%
• State Approach 33%
• Occupation number 33%
• Photoabsorption 33%
• Electron Population 33%
• Kohn-Sham 33%
• Ground State Density 33%
• Computational Scaling 33%
• Partition System 33%
• Quantum Embedding 33%
• Multiple Subsystems 33%

Chemistry

• Ground State 100%
• Electronic State 100%
• Molecular Electronics 100%
• Wave Function 60%
• Density Functional Theory 20%
• Spin State 20%
• Raman Spectroscopy 20%
• Raman Spectrometry 20%

Physics

• Molecular Electronic Structure 100%
• Ground State 100%
• Wave Function 60%
• Energy Levels 40%
• Photoabsorption 20%
• Raman Spectroscopy 20%
• Machine Learning 20%
• Density Functional Theory 20%