Scientific Computing II - Summer 14

Term

Summer 2014

Lecturer

Prof. Dr. Michael Bader

Time and Place

Tuesday 10-12, lecture room MI 02.07.023
First Lecture: Apr 8

Audience

Computational Science and Engineering, 2nd semester
others: see module description

Tutorials

Kaveh Rahnema (time and place t.b.a.)
Monday 10-12, lecture room MI 02.07.023,
First Tutorial: April 14

Exam

written exam

Semesterwochenstunden / ECTS Credits

2V + 2Ü / 5 Credits

TUMonline

Scientific Computing II

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Announcements

• on June 16, we will restart with a lecture (which replaces the usual tutorial)

Contents

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

• iterative solution of large sparse systems of linear equations:
  • 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 students in computer science, mathematics, or some field of science or engineering who already have a certain background in the numerical treatment of (partial) differential equations.

Lecture Notes and Material

will be made available throughout the lecture ...

lecture	material	tutorial	exercise	matlab
Apr 8	Introduction, Relaxation Methods	Apr 14	sheet1 , solution1
Apr 15	Multigrid Methods (Part I), Animations	Apr 21	- (Easter holiday)
Apr 28 (Mon)	Multigrid Methods (Part II)	Apr 29 (Tue)	sheet2 , solution2	smoothers.m
May 05 (Mon)	Multigrid Methods (Part II cont., Part III)	May 12	sheet3 ,solution3	code_exercise3
May 13	Multigrid Methods (Part III)	May 19	sheet4, solution4	smooth.m, code_exercise4
May 20	Steepest Descent and Conjugate Gradient Methods (Maple worksheet quadratic_forms.mws, also as PDF)	May 26	sheet5, solution5
May 27	CG and Preconditioning (Maple worksheet conjugate_gradient.mws, also as PDF)	Jun 2	sheet6	Code_Ex5, Code_Ex6, Solution_Ex5, Solution_Ex6
Jun 3	CG and Preconditioning (cont)	Jun 9&10	lecture and tutorial cancelled (holidays)
Jun 16 (Mon!)	lecture replaces tutorial	-

Literature

• William L. Briggs, Van Emden Henson, Steve F. McCormick. A Multigrid Tutorial. Second Edition, SIAM, 2000 (available as eBook in the TUM library)
• Ulrich Trottenberg, Cornelis Oosterlee, Anton Schüller. Multigrid. Elsevier, 2001 (available as eBook in the TUM library)
• J.R. Shewchuk. An Introduction to the Conjugate Gradient Method Without the Agonizing Pain (download as PDF). 1994.
• V. Eijkhout: Introduction to High-Performance Scientific Computing (textbook, available as PDF on the website)
• M. Griebel, S. Knapek, G. Zumbusch, and A. Caglar. Numerical simulation in molecular dynamics. Springer, 2007 (available as eBook in the TUM library)
• 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 Applications. 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.

Further Material

Annotated slides for the lecture in summer 2010 /(given by Dr. Tobias Weinzierl) are available from the TeleTeachingTool Lecture Archive

Matlab (together with installation instructions) is available from https://matlab.rbg.tum.de/