HGS MathComp Curriculum & Events

In this compact course a basic introduction into quantum mechanics and its application to molecules and chemical problems in general is given. Basic approximations to the molecular Schrödinger equation are outlined and the concept of potential energy surfaces and their role in chemistry will be discussed. The Hartree-Fock method forms the basis for all standard quantum chemical calculations and the underlying physical approximations and mathematical methods will be explained. General ideas of methods for the treatment of electron correlation will be presented and approximate methods for the inclusion of environmental effects will be described. The compact course will consist of lectures accompanied by practical exercises on the computer, in which the participants are taught to perform quantum chemical calculations on selected molecules.

Please register here:

http://hgs.iwr.uni-heidelberg.de/Portfolio_HGS/VERANSTALTUNGEN/reg_form/reg_form.php?id=83

Compact Course: Introduction to Monte Carlo Methods on April 12 and 13 with a set of lectures introducing Monte Carlo methods. The only prerequisite for this course is a desire to learn more about MC methods. Part of the compact course is a workshop (see above) dedicated to the exchange of ideas on methods as well as on the application of Monte Carlo methods.

This course gives an introduction to the theory and numerics of ODE systems. We start with the basic ODE theory and give the facts of the most important properties:

* solution of linear ODE systems
* existence and uniqueness of solutions
* dependence on initial values and parameters

The course is especially geared towards students from application areas and tries to also cover the use of numerical software to solve initial value problems:

* numerical schemes to solve ODE systems
* adaptive components (step size and order)
* using ODE software


Schedule:

April 24th 09:15-12:15 and 13:30-15:00 IWR, R.432
April 26th 09:15-11:30 IWR, R.432
May 2nd 09:15-12:15 OMZ U014
May 2nd 13:30-15:00 IWR, R.520
May 3rd 09:15-12:15 IWR, R.432

Registration: By mail to Michael.Winckler@iwr.uni-heidelberg.de

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Timetable and location:
27.05. 9-13h IWR R.532
28.05. 9-13h OMZ 014
29.05. 9-13h IWR R.432
29.05. 15-17h IWR R.532
03.06. 9-13h 520
04.06. 9-13h OMZ 014
04.06. 15-17h IWR R.432
10.06. 9-13h IWR R. 532
11.06. 9-13h OMZ 014
11.06. 15-17h IWR R.432

Remark: Office of Prof. Capasso: IWR, R 431

Registration: by mail to vincenzocapasso.vincenzocapasso@gmail.com

A compact course giving an overview of classical and modern linear feedback control design methods. Those working in control of nonlinear systems can benefit from an understanding of the methods used and the issues involved in the control of linear systems. Topics include: (1) Classical control methods, PID controllers, compensators, root locus, frequency response, gain and phase margins, Routh and Nyquist stability criteria. (2) State variable methods, linear quadratic regulators, Luenberger observers, Kalman filters. (3) Digital control design, z-transfer functions, Nyquist frequency, deadbeat control, pole placement. Conversion of continuous time systems fed by a zero order hold to ARX or state space difference equations without approximation. (4) Linear model predictive control (LMPC). Iterative learning control and repetitive control.

The decision to pursue a particular career has a great impact on one_s further personal development. With this is mind, it is crucial to make a carefully considered and well-founded decision
for an individually tailored career. This workshop provides a variety of information about career paths within and outside of academia and explains the special rules of each professional field.


Participants will have an opportunity to assess their current situation in detail as a basis for further planning their professional profile.

Working as a PhD student you have the challenging task of developing research findings and write you doctoral thesis within three years. This alone is a demanding job. In addition, it is vital to the scientific process that your findings are presented to the scientific community. For most PhD students this is the first big project in their professional life and it could have a crucial impact on their future professional career. PhD students are highly motivated when they start their PhD studies but may underestimate the need for professional management for this three-year project \\\"doctoral thesis\\\".

This seminar demonstrates how to approach the doctoral thesis in a professional way. Project management tools and techniques are used, tailored to the specific situation of PhD students. You will learn how to set a project vision, define clear objectives, gain buy-in from your supervisor and other colleagues in your group, and how to develop a project plan, which is structured and at the same time flexible enough to easily adjust to unexpected findings. You will establish a \\\"controlling cycle\\\" which helps you to recognise risks and problems as early as possible, and you will learn how to manage critical situations and deal with ups and downs. Furthermore, networking with colleagues, supervisors and other people is an important topic of this seminar.

Throughout the seminar, you will work on your own doctoral thesis and share your experience with others. This seminar is most beneficial for PhD students who are in the early phases of their doctoral thesis. At the end of the seminar you will have established a strategy on how to approach your own doctoral thesis. During the follow-up REVIEW we will share experience and best practices and deal with open questions from the first module.

This seminar will help you to make the most effective use of your three years and finish your doctoral thesis on time. You will also learn and practise the basic concepts of project management - which are required in industry and research institutions.

Please register here:

Stories about science, technology, health and environment are some of the most exciting and important for the media and for the public. But it often is a challenge for scientists to convey the wonder of new findings in writing and make complex research accessible to a lay audience. One reason for this difficulty is that journalistic writing is quite different from the paper and report writing that researchers normally engage in. It follows its own principles, style and structure, designed to simultaneously entertain and inform the reader. Luckily, journalistic writing is a skill that can be learned and perfected with practice.
This one-day seminar aims to teach the basics of journalistic writing to scientists. Topics covered include:
• Key principles of communication and science journalism
• Picking your story: what makes science newsworthy
• Capturing the reader’s interest: rendering science exciting and understandable
• Different formats of journalistic writing
o News articles: how to write concise and informative news pieces
o Features: how to structure and present longer articles
• Style guide: style and language of journalistic writing
• Effective interviewing: how to gather your information
• Overview of career paths in science communication and journalism
Format of the seminar: This is a one-day seminar (8 hours including a one-hour lunch break). It will comprise a combination of theory lessons and hands-on exercises. All topics will be illustrated with real-life examples of journalistic writing about different scientific disciplines. Parts of the seminar will take the form of an interactive workshop requiring active participation. No prior knowledge or preparation is necessary. Subsequently to the course the participants will be given the task to write a feature article about a science topic of their choice (preferably from their direct research environment or department) as homework to apply and practice the principles covered. They should send their articles to the trainer via email to receive feedback on their work.

Please register here: http://www.doodle.com/s6w3p5auk2f5gw2d

DOpElib: The dierential equations and optimization environment

C. Goll, Heidelberg University
T. Wick, UT Austin
W. Wollner, University of Hamburg

We present our software library DOpElib based on deal.ii. In our talk we introduce the
aims of the project, numerical examples, and future directions.
The goal of DOpElib is to combine the advantages of deal.ii, like, for example, various
nite elements, algorithms for local mesh renement, and iterative linear solvers, with
modular software techniques for highlevel algorithms such as time-stepping schemes, non-
linear solvers, and optimization algorithms.
We will discuss the requirements on the implementation of the dierent parts for this mod-
ularity to work. This will be demonstrated along the lines of stationary and nonstationary
for linear and nonlinear PDEs and optimization problems.

The Fundamental Need for Interactions Between Mathematical Theory, Computer Simulations, and Experiments ? A Case Study from Iterative Learning Control

Viewing the relatively new field of Iterative Learning Control (ILC) from a mathematical perspective can easily guide one to work on what appear to be the most relevant research problems, but they are in fact
useless. One expects simulations to assist in focusing the research directions, but cases are shown where they easily lead one to wrong
conclusions. Then the experimentalist might take over to make things work in hardware, but again he can be guided to wrong conclusions.

This case study shows that the interplay between theory, simulations, and experiments has been fundamental to the development of the ILC
field, each approach helping the others to focus on the real issues and not make wrong conclusions. We note that one of the strengths of IWR is its ability to approach problems from all three directions.

-Fundamentical physical processes and current concepts for subsurface transport of water and solutes
- multiscale aspect oof sedimentary material
- macroscopic phenomena and effective descriptions
- numerical simulation of flow and transport in porous media

Basic knowledge of terrestrial systems recommended

The Distributed and Unified Numerics Environment (DUNE) is a software framework for the numerical solution of partial differential equations with grid-based methods. Using generic programming techniques it strives for both: high flexibility (efficiency of the programmer) and high performance (efficiency of the program). DUNE provides, among other things, a large variety of local mesh refinement techniques, a scalable parallel programming model, an ample collection of finite element methods and efficient linear solvers.

DUNE-PDELab is a powerful tool for implementing discretisations of partial-differential equations. It helps to substantially reduce the time to implement discretizations and solvers for (systems of) PDEs based on DUNE. It is not only suitable for rapid prototyping but also for building highly performant simulation software and is used by a variety of projects already.

This one week course will provide an introduction to the most important DUNE modules and especially to DUNE-PDELab. At the end the attendees will have a solid knowledge of the simulation workflow from mesh generation and implementation of finite element and finite volume methods to visualization of the results. Topics covered are the solution of stationary and time-dependent problems, as well as local adaptivity, the use of parallel computers and the solution of non-linear PDE_s and systems of PDE_s.
Prerequisites

Successful participation requires knowledge of object-oriented programming using C++ including generic programming with templates (this knowledge will be brushed up on the first day of the course). A solid background on numerical methods for the solution of PDEs is expected.
Registration

Participation is free of charge for students at Heidelberg University. For other participants the registration fee is 200 €. Registration is required for all participants. The registration fee covers:

* Course materials
* Lunch
* Coffee breaks
* Icebreaker
* Participation at the dune course dinner.

Please register until February 24 2013 at this page.
http://conan.iwr.uni-heidelberg.de/dune-workshop/index.html

The German Climate Computing Center (DKRZ) is a national service center for climate and Earth system research in Germany. DKRZ provides high performance computing platforms, sophisticated and high capacity data management and superior services for premium climate science.

With the concept of remote 3D visualization in a high performance computing environment and appropriate visualization software solutions,
many of the challenges posed today by typical climate simulation data can potentially be faced.

By using examples from the practical work with results from climate models, the talk will give an overview on climate, climate models and the data
which has to be analyzed, followed by an brief overview some solutions interactive data visualization in this domain. At DKRZ, "Avizo Green"
(by VSG) is used for the interactive 3D-visualization of time dependent and multivariate climate simulation data.


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Das Deutsche Klimarechenzentrum (DKRZ) betreibt als nationales Servivcezentrum für die Klima- und Erdsystemforschung in Deutschland
Hochleistungsrechner und Datenspeicher, ergänzt durch eine umfassende Unterstützung zur effektiven Nutzung der Systeme und weitere Dienste rund um den Arbeitsprozess der Wissenschaftler.

Mit dem Konzept des netzwerkbasierten 3D-Renderings im Kontext eines Hochleistungsrechenzentrums können Anwender an ihrem Arbeitsplatz die umfangreichen Modellergebnisse visualisieren und analysieren. Dabei ist eine domänenspezifische Anwendungssoftware, die auf die besonderen
Anforderungen dieses Wissenschaftszweiges eingeht, von großem Vorteil.

Anhand vieler Beispiele aus der praktischen Arbeit mit Simulationsergebnissen wird in dem Vortrag ein kurzer Überblick über Klima, Klimamodellierung
und ihrer Ergebnisse gegeben. Am DKRZ wird Avizo Green, ein kommerzielles
Visualisierungssystem mit einigen domänensprezifischen Anpassungen, für die
interaktive 3D-Visualisierung der Simulationsdaten eingesetzt.

The workshop treats recent trends in multiple shooting for the solution of boundary value and optimization problems for differential equations, in particular optimal control. Especially for PDE, multiple shooting is discussed in the wider framework of various time domain decomposition methods. Altogether, the range from numerical analysis and algorith- mic aspects to challenging applications is covered.
Invited Speakers (confirmed)
• H. G. Bock (Heidelberg) • M. Diehl (Leuven) • M. J. Gander (Geneva) •Y.Hasegawa(Tokyo)
• M. Heinkenschloss (Houston) •V.Schulz(Trier) • S. Ulbrich (Darmstadt)

http://mus-tdd.uni-hd.de