Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

Keyphrases

• Density Functional Theory 100%
• Born-Oppenheimer Approximation 100%
• Electron Transfer 100%
• Non-adiabatic 100%
• Density Functional 50%
• Configuration Space 25%
• Electronic Structure 25%
• Wave Function 25%
• Electron Density 25%
• Two-site 25%
• Bond Length 25%
• Abrupt Change 25%
• Kohn-Sham Equation 25%
• Model Calculation 25%
• Avoided Crossing 25%
• Adiabatic Potential Energy Surfaces 25%
• Functional Framework 25%
• Nuclear Configuration 25%
• Nonadiabatic Effect 25%
• Electron-nuclear Couplings 25%
• Exchange-correlation Potential 25%
• Hubbard Model 25%
• Conditional Density 25%
• Nuclear Masses 25%
• Density Approximation 25%
• Bohr 25%
• Electronic Distribution 25%
• Alkali Halides 25%
• Charge Transfer Effect 25%

Chemistry

• Density Functional Theory 100%
• Born-Oppenheimer Approximation 100%
• Theory of Electron Transfer 100%
• Electronic State 50%
• Electron Transport 50%
• Ground State 50%
• Electron Transfer 50%
• Bond Length 50%
• Halide 50%
• Potential Energy Surface 50%
• Nuclear Wave Function 50%
• Adiabatic Potential 50%
• Hubbard Model 50%
• Exchange-Correlation Potential 50%
• Nuclear Mass 50%