Lectures: Wednesday 14:15-15.45 room NB 7/173 and Friday 10:15-11:45 room NB 7/173
Exercises: Thursdays 9:15-10:45 room NB 6/73
Literature: "Understanding Molecular Simulation, Second Edition: From Algorithms to Applications" by Daan Frenkel & Berend Smit
https://www.sciencedirect.com/book/9780122673511/understanding-molecular-simulation
Starting: 09.04.2025 at 14:15 in room NB 7/173
Brief course description:
Classical molecular dynamics (MD): integration algorithms, accuracy, thermostats and barostats, Ewald summation.
Monte Carlo and kinetic Monte Carlo: importance sampling, canonical ensemble, master equation.
Grand-canonical simulations and free energy methods.
Quantum mechanical approaches and density functional theory.
Hands-on examples: MD simulations of the Lennard-Jones fluid, MD simulations of biomolecules, Ising model.
- Kursleiter/in: Giovanni Settanni
- Kursleiter/in: Marialore Sulpizi