# Introduction to Scientific Computing II - Summer 10

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**Term**- Summer 10
**Lecturer**- Dr. rer. nat. Tobias Weinzierl
**Time and Place**- Tuesday 8:15-10:00, lecture room MI 02.07.023
**Audience**- Computational Science and Engineering, 2nd semester (Module IN2141)
**Tutorials**- Monday 9:00-9:45, lecture room MI 02.07.023
**Exam**- written exam

- Date: July 21st, 15:00 - 17:00
- Room: MW 0350, Egbert-von-Hoyer-Hörsaal (in the building of the faculty of Mechanical Engineering)
- Duration: 60 Min.

- auxiliary material allowed:
- one hand-written sheet of paper (Din A4), written on both sides
- a dictionary (paper book)
- You are not allowed to use any other tools / devices (e.g. electronic dictionaries)

**Semesterwochenstunden / ECTS Credits**- 2V + 1Ü / 4 Credits
**TUMonline**- {{{tumonline}}}

# Announcements

**The results of the exam are fixed. There are 2 dates you you can view your exam :**- Room: 02.05.41
- Date 1: Friday, 30th July, 12:00 - 13:00
- Date 2: Monday, 2nd August, Time: 09:00 - 10:00

- June, 20: No lecture. Lecturer will be at the class room, i.e. if you have questions concerning the exam, feel free to drop by.
- May, 24 and May 25: No lecture and no tutorial due to Whit Holidays (Pfingstferien)
- May, 11: corrected slides online
- April, 27: corrected slides are online now. Annotated slides are available from the TeleTeachingTool Lecture Archive
- April, 26: First tutorial
- April, 20: First lecture
- April, 19: No tutorial

# Contents

This course provides a deeper knowledge in two important fields of scientific computing:

- solution of large sparse systems of linear equations:
- Gaussian elemination
- relaxation methods
- multigrid methods
- steepest descent
- conjugate gradient methods

- molecular dynamics simulations
- the physical model
- the mathematical model
- approximations and discretization
- implementational aspects
- parallelisation
- examples of nanofluidic simulations

The course is conceived for computer scientists, mathematicians, engineers, or natural scientists with already a background in the numerical treatment of (partial) differential equations.

# Lecture Notes and Material

Annotated slides are available from the TeleTeachingTool Lecture Archive

lecture |
slides |
tutorial |
exercise |
matlab
| |

April 20 | Introduction | April 26 | Matrix Assembly Installing Matlab |
||

April 27 | Gauss Elimination | May 3 | Exercise 1 | matrix.m error2.m main.m | |

May 04 | Relaxation Methods | May 10 | Exercise 2 slides |
error3.m residual.m jacobi_iteration.m gauss_seidel_iteration.m main.m | |

May 11 | Relaxation Methods II | May 17 | Exercise 3 slides |
||

May 18 | Multigrid Game | May 31 | Exercise 4 slides |
multigrid-solver.tar.gz
| |

June 1 | Multigrid | June 7 | Exercise 5 | ||

June 8 | Krylov Methods | June 14 | Exercise 6 slides |
residual_vec.m residual.m | |

June 15 | MD Introduction | June 21 | Exercise A | ||

June 22 | MD Modelling and Discretisation | June 28 | Exercise B | ||

June 29 | MD Short and Long Range Potentials | July 5 | Exercise C slides |
||

July 6 | July 12 | Exercise D slides |
|||

July 13 | Parallelisation | July 19 | - |

# Exam

**The results of the exam are fixed. You can view your exam:**- Room: 02.05.41
- Date 1: Friday, 30th July, 12:00 - 13:00
- Date 2: Monday, 2nd August, Time: 09:00 - 10:00

# Literature

- William L. Briggs, Van Emden Henson, Steve F. McCormick. A Multigrid Tutorial. Second Edition. SIAM. 2000.
- J.R. Shewchuk. An Introduction to the Conjugate Gradient Method Without the Agonizing Pain. Edition 1.25. 1994.
- M. Griebel, S. Knapek, G. Zumbusch, and A. Caglar. Numerische Simulation in der Molekulardynamik. Springer, 2004.
- M. P. Allen and D. J. Tildesley. Computer Simulation of Liquids. Oxford University Press, 2003.
- D. Frenkel and B. Smith. Understanding Molecular Simulation from Algorithms to ASpplications. Academic Press (2nd ed.), 2002.
- R. J. Sadus. Molecular Simulation of Fluids; Theory, Algorithms and Object-Orientation. Elsevier, 1999.
- D. Rapaport. The art of molecular dynamics simulation. Camebridge University Press, 1995.