Difference between revisions of "Simulation Methods in Physics II SS 2022"

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| 07.07.2022 || Hydrodynamic Interactions II (DPD, Lattice-Boltzmann) ||  
 
| 07.07.2022 || Hydrodynamic Interactions II (DPD, Lattice-Boltzmann) ||  
 
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| 14.07.2022 || Advanced MC/MD Methods ||  
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| 14.07.2022 || Advanced MC/MD Methods, Free Energy Methods ||  
 
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| 21.07.2022 || Free Energy Methods ||  
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| 21.07.2022 || Electrostatics and Ewald Summation ||  
 
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Electrostatics and Ewald Summation
 
  
 
== Tutorials ==
 
== Tutorials ==

Revision as of 15:45, 21 July 2022

Overview

Type
Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
Lecturers
Prof. Dr. Christian Holm
Tutorials
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".
Tutors
Dr. Azade Yazdanyar, Samuel Tovey and David Beyer
Location and Time
Lecture: Lectures are held in the ICP seminar room.
Tutorials: Thu. 14:00 - 15:30, and Fri. 11:30 - 13:00 (Only one session should be attended)
Course language
English

Scope

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.

Prerequisites

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 each of the hand-in exercises.

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

Oral Examination

Please email Christian Holm in order to arrange a date for the oral examination.

There is an oral examination at the end of the semester. All students having obtained 50% of the points from each tutorial are eligible to take the exam. The duration of the exam depends on the module this lecture is part of. Briefly,

BSc/MSc Physik, Modul "Simulationsmethoden in der Physik"
60 min exam (contents from both parts SMI + SMII will be examined)
International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918-005)
30 min exam (content only from SMII will be examined).
BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II"
40 min (content from SMII will be examined).

For additional information/modules, please contact Christian Holm.

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.

Lectures Timetable

The lecture notes will be uploaded in due time after each lecture on the ILIAS course.

Date Subject Resources
14.04.2022 Quantum-mechanical Methods I - Hartree/Hartree-Fock/post Hartree-Fock
21.04.2022 Quantum-mechanical Methods II - Density Functional Theory/ab-initio MD
28.04.2022 Classical Force Fields, Water Models
05.05.2022 Machine learning and Force Fields
12.05.2022 Implicit Water, Coarse-grained Simulations and Soft Matter, part 1
19.05.2022 Coarse-grained Simulations and Soft Matter, ML continued
26.05.2022 Holiday (Christi Himmelfahrt)
02.06.2022 Polyelectrolytes and Poisson-Boltzmann Theory I
09.06.2022 Holiday week Pfingstferien
16.06.2022 Holiday (Fronleichnam)
23.06.2022 Polyelectrolytes and Poisson-Boltzmann Theory II
30.06.2022 Hydrodynamic Interactions I (Brownian and Langevin Dynamics)
07.07.2022 Hydrodynamic Interactions II (DPD, Lattice-Boltzmann)
14.07.2022 Advanced MC/MD Methods, Free Energy Methods
21.07.2022 Electrostatics and Ewald Summation

Tutorials

Tutorials 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.

Location and Time

  • The time and place of the tutorials will be announced.

General Remarks

Hand-in Exercises

  • 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 (Azade Yazdanyar, Samuel Tovey or David Beyer).
  • 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.
  • 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.