Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

Keyphrases

• Generalized Gradient Approximation 100%
• Time-dependent Density Functional Theory 100%
• Large Gradients 100%
• Gradient Schemes 100%
• Rydberg Excitation 100%
• Valence 50%
• Excitation Energy 50%
• Approximation Functional 50%
• Density Functional Theory 25%
• Photochemistry 25%
• Atomization Energy 25%
• Hybrid Functional 25%
• Local Functionals 25%
• Enhancement Factor 25%
• Theory Framework 25%
• Rydberg States 25%
• Ground State Density 25%
• Popular 25%

Chemistry

• Generalized Gradient Approximation 100%
• Time-Dependent Density Functional Theory 100%
• Density Functional Theory 25%
• Energetics 25%
• Ground State 25%
• Enthalpy of Atomization 25%
• Rydberg State 25%
• Photochemical Reaction 25%

Engineering

• Generalized Gradient Approximation 100%
• Excitation Energy 50%
• Functionals 50%
• Atomisation Energy 25%
• Enhancement Factor 25%
• Energetics 25%
• Ground State 25%