Introduction to Scientific Computing II - Summer 10

From Sccswiki
Jump to navigation Jump to search
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


Solution_Tutorial
Solution Homework

May 11 Relaxation Methods II May 17 Exercise 3
slides

main.m
residual.m
main.m
Solution SOR

May 18 Multigrid Game May 31 Exercise 4
slides

multigrid-solver.tar.gz
multigrid-solver-solution.tar.gz
twogrid-solver-tutorial.tar.gz

June 1 Multigrid June 7 Exercise 5

interpolate_4h.m
restrict_4h.m
restrict_fw.m
restrict_fw.m


Anisotropic Multigrid Solution
Multigrid Solution

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


Steepest Descent Solution

June 15 MD Introduction June 21 Exercise A
June 22 MD Modelling and Discretisation June 28 Exercise B

slides

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


Exam

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.