Simulation Methods in Physics II SS 2018

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Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
JP Dr. Maria Fyta
Course language
Location and Time
Lecture: Thu, 11:30 - 13:00; ICP, Allmandring 3, Seminar Room (room 01.079)
Tutorials: Thu, 14:00-15:30 (Tutors: Dr. Miriam Kohagen, Dr. David Sean; ICP, Allmandring 3, CIP-Pool (room 01.033)

The tutorials have their own title "Simulationsmethoden in der Praxis", as they can be attended independently of the lecture and are in fact part part of the Physics MSc module "Fortgeschrittene Simulationsmethoden" and not of the module containing the lecture "Simulation Methods in Physics II".

These hands-on-tutorials will take place in the CIP-Pool of the ICP, Allmandring 3. They consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis. The tutorials build on each other, therefore continuous attendance is expected.


The course intends to give an overview about modern simulation methods used in physics today. The stress of the lecture will be to introduce different approaches to simulate a problem, hence we will not go too to deep into specific details but rather try to cover a broad range of methods. For an idea about the content look at the lecture schedule.


We expect the participants to have basic knowledge in classical and statistical mechanics, thermodynamics, electrodynamics, and partial differential equations, as well as knowledge of a programming language. The knowledge of the previous course Simulation Methods I is expected.

Certificate Requirements

1. Obtaining 50% of the possible marks in the hand-in exercises.

The final grade will be determined from the final oral examination.

Oral Examination

Please email to Christian Holm or Maria Fyta in order to arrange a date in September or October for the oral examination.

Recommended literature

Useful online resources

  • Roethlisberger, Tavernelli, EPFL, Lausanne, 2015: [1]
  • Linux cheat sheet application_pdf.pnghere (53 KB)Info circle.png.
  • Density-functional-theory tight-binding (DFTB): Phil. Trans. R. Soc. A, 372(2011), 20120483. [2], Computational Materials Science 47 (2009) 237–253 [3]
  • "Ab Initio Molecular Dynamics: Theory and Implementation" in Modern Methods and Algorithms, NIC Series Vol 1. (2000) [4]
  • University Intranet: Quantentheorie der Molekuele (DE), Springer Spektrum 2015, [5]
  • Be careful when using Wikipedia as a resource. It may contain a lot of useful information, but also a lot of nonsense, because anyone can write it.


Date Subject Resources
12.04.2018 Introduction/organisation, electronic structure application_pdf.pngSlides (2.62 MB)Info circle.png, application_pdf.pngLecture Notes (2.65 MB)Info circle.png
19.04.2018 Hartree and Hartree-Fock (HF) approximations, post HF application_pdf.pngLecture Notes (2.78 MB)Info circle.png
26.04.2018 Density Functional Theory (DFT) application_pdf.pngLecture Notes (1) (5.64 MB)Info circle.png, application_pdf.pngLecture Notes (2) (3.76 MB)Info circle.png
03.05.2018 ab initio MD, QM/MM application_pdf.pngLecture Notes (3.76 MB)Info circle.png
10.05.2018 Holiday (Christi Himmelfahrt) ---
17.05.2018 Classical force fields and water models application_pdf.pngSlides (3.1 MB)Info circle.png, application_pdf.pngLecture Notes (3.93 MB)Info circle.png
24.05.2018 Holiday (Pfingsten) ---
31.05.2018 Holiday (Fronleichnam) ---
07.06.2018 Simulations of macromolecules and soft matter application_pdf.pngLecture Notes (2.81 MB)Info circle.png
14.06.2018 Poisson-Boltzmann theory, charged polymers application_pdf.pngPoisson-Boltzmann (2.19 MB)Info circle.png application_pdf.pngPolymer scaling (975 KB)Info circle.png
21.06.2018 Hydrodynamic methods I (Brownian and Langevin Dynamics) application_pdf.pngLecture Notes (4.1 MB)Info circle.png
28.06.2018 Hydrodynamic methods II (DPD, Lattice-Boltzmann) (contd.) application_pdf.pngLecture Notes (5.69 MB)Info circle.png
05.07.2018 Lattice-Boltzmann (contd.) application_pdf.pngLecture Notes (LBM) (2.29 MB)Info circle.png
12.07.2018 Free energy methods application_pdf.pngLecture Notes (5.55 MB)Info circle.png, -->
19.07.2018 Coarse-graining, multiscale simulations


Location and Time

  • The tutorials take place in the CIP-Pool on the first floor of the ICP (Room 01.033, Allmandring 3), Thu, 15:45 – 17:15 (Tutors: Miriam Kohagen / David Sean )


There will be in total 6 worksheets, which will be handed out every two weeks on Wednesdays at 14:00. The deadline for the solutions will be two weeks after on Wednesdays before 13:00. The first worksheet will be uploaded on Wed. April 18th. The deadline will be Wed. May 2nd.

General Remarks

  • For the tutorials, you will get a personal account for the ICP machines.
  • All material required for the tutorials can also be found on the ICP computers in the directory /group/sm/2018.
  • For the reports, we have a nice txt.pngLaTeX template (7 KB)Info circle.png.
  • You can do the exercises in the CIP-Pool when it is not occupied by another course. The pool is accessible on all days, except weekends and late evenings.
  • If you do the exercises in the CIP-Pool, all required software and tools are available.


  • The worksheets are to be solved in groups of two or three people. We will not accept hand-in-exercises that only have a single name on it.
  • A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.
  • You have two weeks to prepare the report for each worksheet.
  • The report has to be sent to your tutor via email (Miriam Kohagen or David Sean).
  • Each task within the tutorial is assigned a given number of points. Each student should have 50 % of the points from each tutorial as a prerequisite for the oral examination.

What happens in a tutorial

  • The tutorials take place every week.
  • You will receive the new worksheet on the days before the tutorial.
  • In the first tutorial after you received a worksheet, the solutions of the previous worksheet will be presented (see below) and the new worksheet will be discussed.
  • In the second tutorial after you received the worksheet, there is time to work on the exercises and to ask questions for the tutor.
  • You will have to hand in the reports on Monday after the second tutorial.
  • In the third tutorial after you received the worksheet, the solutions will be discussed:
    • The tutor will ask a team to present their solution.
    • The tutor will choose one of the members of the team to present each task.
    • This means that each team member should be able to present any task.
    • At the end of the term, everybody should have presented at least once.