Simulation Methods in Statistical Physics
spring 2015


Book: Frenkel and Smit: Understanding Molecular Simulations, available electronically from the library website.

Lecturer and course responsible: Astrid de Wijn.

Assistant: Jesper Norell.


The examination consists of a theory part and a programming part. You must pass both to pass the course. Your grade will be the average of the theory and programming grades. Some addition notes:


Schedule and preliminary plan for lectures. This may change as we go along. Office hours are on tuesday and thursday afternoons between 13:00 and 15:00.

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