Scientific Computing II - Summer 14

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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
Monday 10-12, lecture room MI 02.07.023,
First Tutorial: April 14
Exam
repeat exam review: Tue, Oct 21, 13.30-14.30 at LRZ in room E.2.040
Semesterwochenstunden / ECTS Credits
2V + 2Ü / 5 Credits
TUMonline
Scientific Computing II



Announcements

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


Repeat Exam

  • written exam
  • Date: Wed, Oct 1
  • Time: 13.30-15.00 - Please make sure to be in the seminar room by 13:15, as the exam will start precisely at 13.30.
  • Place: MI 02.07.023
  • Duration: 90 min.
  • material: no helping material of any kind is allowed during the exam
  • Topics: everything that was covered in the lectures and tutorials

Please make sure that you are registered for the exam via TUMOnline!

Old exams are available on the websites of the last years (note that the curriculum of the lecture has slightly changed since then!): [1] [2] [3]

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

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) Molecular Dynamics (Intro)
(Maple worksheet twobody.mws, also as PDF 		- - -
Jun 17 Molecular Dynamics (Modelling) Jun 23 sheet7, solution7
June 24 Time Integration
Maple worksheet circles_ode.mws, also as PDF)		 June 30 sheet8, solution8
July 1 short-range potentials and (parallel) implementation July 7 sheet9, solution9
July 8 Discussion of previous exam questions - - -

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/

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