Computational Chemistry 2023

Aims to be a elective Master module, can be followed by Bachelor students. Developed at University of Kassel.

Slides

• Intro and Born-Oppenheimer
• Potential Energy Surface
• Geometry Optimization
• Model Families
• Classical Force Fields
• Classical Alchemy
• Molecular Dynamics
• Kohn-Sham Equations
• Basis Sets
• Levels of Theory
• Pseudopotentials

Exercises

Meant to both deepen understanding of the lecture content, but also to boost Python skills.

• Intuition of scales
• Potential Energy Surfaces
• Geometry Optimization
• Classical Potential
• Interpolation
• Effective Potentials
• Basic Quantum Chemistry
• Forces and Gradients
• Normal Modes