Lecture | date/time/location | topic(s) | reading material | assignments to be handed in |
1 | Mon. 19 Jan. 15:15 - 17:00 FB41 | What and why. Introduction into MD and MC. Structure of a simulation. Practical issues with programming. | Chapter 1, sections 4.1, 4.2.1, 4.2.2. | none |
2 | Wed. 21 Jan. 8:15 - 10:00 FB41 | Lennard-Jones potential. Integration algorithms: Verlet and Runge-Kutta. | 4.2.3, 4.3 | none |
3 | Mon. 26 Jan. 15:15 - 17:00 FB41 | Symplectic integration. Computer lab. | A.3.2 | programming 1.1 |
4 | Mon. 2 Feb. 15:15 - 17:00 FB44 | Computer lab. | none | programming 1.2, hand-in 1 |
5 | Wed. 4 Feb. 8:15 - 10:00 FB41 | Resource scaling, Lyapunov instability, cutoffs. | 4.3, 12.1 | programming 1.3 |
6 | Mon. 9 Feb. 15:15 - 17:00 FB41 | Ewald summation. Statistical physics! Ensembles, averages, radial distribution function. | A.3.3, D.3 | hand-in 2 and 3 |
7 | Wed. 11 Feb. 8:15 - 10:00 FB41 | Thermostats, Langevin and Nosé-Hoover. | 6.1, 6.2 | |
8 | Mon. 16 Feb. 15:15 - 17:00 FB41 | Introduction into MC, MC integration, importance sampling, Ising model as an example, Markov chains. | 3.1 | programming 1.4, 1.5, 1.6, hand-in 4 |
9 | Wed. 18 Feb. 8:15 - 10:00 FB41 | Detailed balance. Metropolis. | 3.1, 3.2, 5.1, 5.2 | programming 1.7 |
10 | Mon. 23 Feb. 15:15 - 17:00 FB41 | Trial moves, early rejection. Cluster moves. Ensembles in MC. | 3.3, 5.3, 5.4, 14.3 | programming 1.8, hand-in 5 |
11 | Wed. 25 Feb. 8:15 - 10:00 FB41 | Free-energy calculations. Computer lab. | 7.1, 7.2, (7.3, 7.4) | programming 1.9 |
12 | Mon. 2 Mar. 15:15 - 17:00 FB44 | Computer lab. | none | hand-in 6 |
13 | Wed. 4 Mar. 8:15 - 10:00 FB41 | Effective force fields, internal degrees of freedom of molecules, constraints, SHAKE. | 15.1 | programming 1.10, 1.11 |
14 | Mon. 9 Mar. 15:15 - 17:00 FB41 | Quantum MD, Car-Parrinello, diffusion quantum MC, if there is time. | 15.2 | programming 2.1, hand-in 7 and 8 |
15 | Wed. 18 Mar. 8:15 - 10:00 FB41 | Everything! Cookies. | Everything! | programming 2.2 |