FK7029 - Simulation methods in statistical physics 2017

News 

Programming assignments: All reports will be corrected as soon as possible, so please pick them up during office hours or computer labs (or at Jesper's office C4:3050 if not otherwise possible). This way you will both know if there are corrections needed, and get valuable feedback on how to write your remaining reports.

Information

Course responsible:

Lars Pettersson (lgm@fysik.su.se)


Course assistants:

Jesper Norell (jesper.norell@fysik.su.se, responsible for programing assignments)

Fivos Perakis (f.perakis@fysik.su.se, responsible for theory hand-ins)


Jesper's office hours:

Mondays 10-12, Wednesdays 15-17.

During these hours you can visit Jesper in C4:0010 (or C4:3050) to discuss and get help with the programming labs and theory hand-ins.

Material

Lecture notes: link

Hand-ins: link

Other material: link

Schedule

#

Date/Time

Topic

Reading Material

Assignments

1

Jan 17

08:15-10:00

What and Why. Introduction to MD and MC. Structure of a simulation. Practical issues with programming.

Chapter 1, sections 4.1, 4.2.1, 4.2.2

None

2

Jan 19

13:15-15:00

Lennard-Jones potential. Integration algorithms: Verlet and Runge-Kutta.

4.2.3, 4.3

None

3

Jan 24

08:15-10:00

Symplectic integration. Computer lab.

A.3.2

Programming 1.1

4

Jan 26

13:15-15:00

Resource scaling. Lyapunov instability.

4.3, 12.1

Programming 1.2,

hand-in 1

5

Jan 31

08:15-10:00

Computer lab.

None

Programming 1.3,

6

Feb 2

13:15-15:00

Ewald summation. Statistical physics.

Ensembles, averages, radial distribution function.

A.3.3, D.3


7

Feb 7

08:15-10:00

Thermostats, Langevin and Nosé-Hoover

6.1, 6.2

Hand-ins 2 and 3

8

Feb 9

13:15-15:00

Introduction to MC, MC integration, importance sampling, Ising model as an example, Markov chains.

3.1

Programming 1.4, 1.5


9

Feb 14

08:15-10:00

Detailed balance. Metropolis.

3.1, 3.2, 5.1, 5.2

Programming 1.6, 1.7

Hand-in 4

10

Feb 16

13:15-15:00

Trial moves, early rejection. Cluster moves. Ensembles in MC.

3.3, 5.3, 5.4, 14.3


11

Feb 21

08:15-10:00

Free-energy calculations. Computer lab.

7.1, 7.2, (7.3, 7.4)

Programming 1.8, 1.9

Hand-in 5

12

Feb 23

13:15-15:00

Computer lab.

None


13

Feb 28

08:15-10:00

Effective force-fields, internal degrees of freedom of molecules, constraints, SHAKE.

15.1

Programming 1.10, 1.11

Hand-in 6

14

March 2

13:15-15:00

Quantum MD, Car-Parrinello, diffusion quantum MC.

15.2

Programming 2.1

15

March 7

08:15-10:00

Reverse Monte Carlo. Fitting structures to data.

Hand-out

Hand-ins 7 and 8

16

March 9

13:15-15:00

Everything

Everything

Programming 2.2

17

March 13

09:00-14:00

Exam