📘 Advanced Topics in Computational Science
Explore our structured teaching content in deep learning and computational chemistry.
Geometric Deep Learning
Geometric Deep Learning (GDL) extends neural networks to data with complex structure such as graphs, manifolds, and 3D molecules. Key topics include:
Ab Initio Molecular Dynamics
Ab Initio MD combines classical Newtonian mechanics with on-the-fly quantum force evaluation using methods like DFT. Topics include:
Quantum Chemistry
This section dives into the quantum mechanical foundation of chemistry. Learn about:
- Schrödinger Equation and Atomic Orbitals
- Hartree-Fock and Post-HF Methods
- Density Functional Theory (DFT)
- Excited State Methods and Spectroscopy