Scientific Computing II - Summer 17
- Term
- Summer 2017
- Lecturer
- Prof. Dr. Michael Bader
- Time and Place
- Monday 14-16 (MI HS 2); first lectures: Mon, Apr 24, and Tue, Apr 25 (in tutorial slot)
- Audience
- Computational Science and Engineering, 2nd semester
others: see module description - Tutorials
- Carsten Uphoff, M.Sc., Nikola Tchipev, M.Sc.
Tuesdays 10-12, lecture room MI HS 2 (from May 2) - Exam
- written exam, time/day see below
- Semesterwochenstunden / ECTS Credits
- 2V + 2Ü / 5 Credits
- TUMonline
- Scientific Computing II
Announcements
- on Tue, Apr 25 (10-12, MI HS 2), there will be a lecture replacing the one on May 1.
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
- preconditioning
- molecular dynamics simulations
- particle-based modelling (n-body simulation)
- algorithms for efficient force calculation
- parallelisation
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 Slides
Lecture slides will be published here. For future lectures, the respective slides from summer 2016 will be linked.
- Introduction, Relaxation Methods (Apr 24, 25)
- Multigrid Methods (Part I: Apr 25; Part II: May 8,15 Part III: May 15, 22)
- some multigrid animations (more peas!)
- if you're interested: On the history of the Multigrid method creation (website article by R.P. Fedorenko)
- Steepest Descent and Conjugate Gradient Methods (Part I&II: May 29, Part III: Jun 12, 19)
- additional material: Maple worksheet quadratic_forms.mws, also as PDF
- additional material: Maple worksheet conjugate_gradient.mws, also as PDF
- Molecular Dynamics:
- Molecular Dynamics (Intro) (Jun 19)
- Molecular Dynamics (Modelling) (Jun 26)
- Molecular Dynamics (Time-Stepping) (Jul 3)
- Molecular Dynamics (Force Computation: Linked Cell, Barnes-Hut, Fast Multipole) (Jul 3, 10, 17)
- additional material: article by Anderson: An implementation of the fast multipole method without multipoles (PDF can be accessed via LRZ proxy or after logging in to TUM's e-library)
Exercises
See the Moodle course.
Exam
- written exam
- material: no helping material of any kind is allowed during the exam
- Topics: everything that was covered in the lectures and tutorials
Second Exam
- Date: Friday, Oct 6
- Time: 13.30-15.15 - Please make sure to be in the lecture hall by 13.15, as the exam will start precisely at 13.30.
- Place: PH HS 2 (2502)
First Exam
- Exam Review: Thursday, Aug 31, 14.00-16.00; room: SCCS chair, printer room (glas box, directly after second door in 5th hallway on the second floor)
- Date: Monday, Jul 31
- Time: 13.30-15.15 - Please make sure to be in the lecture hall by 13.15, as the exam will start precisely at 13.30.
- Place: MI HS 1 (Friedrich L. Bauer Hörsaal )
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]
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. Cambridge University Press, 1995.
- R. Beatson, L. Greegard. A short course on fast multipole methods (lecture script)