Quantum Chemistry

1. Advanced Topics
   1. Relativistic Quantum Chemistry
      1. Introduction to Relativistic Effects
         1. Effects on Chemical Bonding
         2. Effects on Spectroscopy
         3. Consequences for Heavy Elements
      2. Dirac Equation
         1. Relativistic Hamiltonian
         2. Spin-Orbit Coupling
      3. Scalar Relativistic Methods
         1. Zero-Order Regular Approximation (ZORA)
         2. Douglas–Kroll–Hess Method
      4. Four-Component and Two-Component Approaches
         1. Comparison and Applications
      5. Applications of Relativistic Quantum Chemistry
         1. Actinide and Lanthanide Chemistry
         2. Heavy Element Chemistry in Industry
   2. Quantum Chemistry in Strong Fields
      1. Basics of Strong Field Chemistry
         1. Intense Laser-matter Interactions
         2. Ionization and Electron Dynamics
      2. High Harmonic Generation
         1. Mechanisms and Modeling
         2. Applications in Spectroscopy
      3. Attosecond Chemistry
         1. Time-Resolved Electron Dynamics
         2. Techniques for Observing Nuclear Motion
      4. Strong Field Approximation
         1. Theoretical Approaches
         2. Limitations and Corrections
   3. Non-Born-Oppenheimer Effects
      1. Breakdown of the Born-Oppenheimer Approximation
         1. Coupling of Electronic and Nuclear Motion
         2. Implications for Chemical Reactions
      2. Diabatic and Adiabatic Transitions
         1. Modeling Non-adiabatic Processes
         2. Potential Energy Surfaces and Conical Intersections
      3. Quantum Treatment of Nuclear Motion
         1. Methods for Incorporating Non-Born-Oppenheimer Effects
         2. Applications in Molecular Spectroscopy
      4. Case Studies and Applications
         1. Proton-coupled Electron Transfer
         2. Photochemical Reactions and Charge Transfer Dynamics
   4. Emerging Techniques in Advanced Quantum Chemistry
      1. Multi-Reference Computational Approaches
         1. Overview of Multi-Configurational Self-Consistent Field (MCSCF)
         2. Applications to Transition States and Excited States
      2. Quantum Dynamics Simulations
         1. Wavepacket Dynamics
         2. Non-equilibrium Quantum Systems
      3. Coupled Cluster Methods Beyond Coupled Cluster Singles and Doubles (CCSD)
         1. CCSD(T) and Higher-order Correlations
      4. Machine Learning in Quantum Chemistry
         1. Data-Driven Potentials and Efficiency
         2. Prediction of Chemical Properties