Simulation Methods in Physics II SS 2013

Overview

Type

Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)

Lecturer

JP. Dr. Maria Fyta, (Lecture); Dr. Jens Smiatek(Tutorials)

Course language

English

Lectures

Time: Thursdays, 11:30 - 13:00, ICP, Allmandring 3, Seminarroom 1

Exception: the lecture of 02.05 will NOT take place that day, but on 30.04 at 08:30-10:00.

Tutorials

Time: Tuesdays, 08:00-10:00, ICP, Allmandring 3, CIP-Pool

The tutorials have their own title "Simulationsmethoden in der Praxis", as they can be attended independently of the lecture and are in fact part part of the Physics MSc module "Fortgeschrittene Simulationsmethoden" and not of the module that contains the lecture "Simulation Methods in Physics II".

The lecture is accompanied by hands-on-tutorials which will take place in the CIP-Pool of the ICP, Allmandring 3. They consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis. The tutorials build on each other, therefore continuous attendance is expected.

Scope

The course intends to give an overview about modern simulation methods used in physics today. The stress of the lecture will be to introduce different approaches to simulate a problem, hence we will not go too to deep into specific details but rather try to cover a broad range of methods. For an idea about the content look at the lecture schedule.

Prerequisites

We expect the participants to have basic knowledge in classical and statistical mechanics, thermodynamics, electrodynamics, and partial differential equations, as well as knowledge of a programming language. The knowledge of the previous course Simulation Methods I is expected.

Certificate Requirements

1. Attendance of the exercise classes

2. Obtaining 50% of the possible marks in the hand-in exercises

There will be a final grade for the Module "Simulation Methods" (this module consists of both lectures, Sim I plus Sim II) determined at the end of lecture Simulation Methods II.

The final grade will be determined in the following way: There will be an oral examination performed at (or after) the end of the course Simulation Methods II (SS 2012).

Recommended literature

• Daan Frenkel, Berend Smit.
  Understanding Molecular Simulation: From Algorithms to Applications.
  Part of Computational Science, volume 1. Edition 2.
  Academic Press, San Diego, 2002. ISBN: 978-0-12-267351-1.
  [DOI]
• Mike P. Allen, Dominik J. Tildesley.
  Computer Simulation of Liquids.
  Part of Oxford Science Publications. Edition 1.
  Clarendon Press, Oxford, 1987.
  
• D. C. Rapaport.
  The Art of Molecular Dynamics Simulation.
  Edition 2.
  Cambridge University Press, 2004. ISBN: 9780511816581.
  [DOI]
• D. P. Landau, K. Binder.
  A guide to Monte Carlo Simulations in Statistical Physics.
  Edition second edition.
  Cambridge, 2005.
  
• M. E. J. Newman, G. T. Barkema.
  Monte Carlo Methods in Statistical Physics.
  Edition 2002 edition.
  Oxford University Press, 1999.
  

Useful online resources

• Introduction to electronic structure methods, Roethlisberger, Tavernarelli, EPFL, Lausanne, 2011: [lcbcpc21.epfl.ch/Group_members/ivano/bachelor.pdf].

• E-book: D.P. Landau and K. Binder: A guide to Monte Carlo Simulations in Statistical Physics

• Linux cheat sheet here (53 KB).

• A good and freely available book about using Linux: Introduction to Linux by M. Garrels

• Not so frequently asked questions about GNUPLOT (Often used by myself as a cheat sheet)

• Introduction to Molecular Simulation and Statistical Thermodynamics (pdf textbook from TU Delft)

• Short introduction to shell scripting (bash)

• A more detailed introduction to bash scripting

• Be careful when using Wikipedia as a resource. It may contain a lot of useful information, but also a lot of nonsense, because anyone can write it.

Lecture

To access lecture notes from outside the University or VPN, use the password which you obtained last semester. If you do not know it, ask the tutor or your friends in the course.

Date	Subject	Ressources
11.04.2012	Introduction, elements of quantum mechanics, electronic stucture	Lecture Notes (3.19 MB)
18.04.2012	Hartree-Fock method, Density functional theory (DFT)	[Lecture Notes]
25.04.2012	Post-Hartree-Fock methods, band structure calculations, pseudopotentials	[Lecture Notes]
30.04.2012	CPMD, quantum Monte Carlo, QM/MM, tight-binding	[Lecture Notes]
09.05.2012	Holiday (Christi Himmelfahrt)
16.05.2012	Classical force fields, atomistic simulations, biomolecules, materials	[Lecture Notes]
23.05.2012	Holiday (Pfingsten)
30.05.2012	Holiday (Fronleichnam)
06.06.2012	Water models, Solvation models	[Lecture Notes]
13.06.2012		[Lecture Notes]
20.06.2012		[Lecture Notes]
27.06.2012		[Lecture Notes]
04.07.2012		[Lecture Notes]
11.07.2012	Free energy methods	[Lecture Notes]
18.07.2012	Multiscale simulations	[Lecture Notes]

Tutorials

• The tutorials will take place on Tuesdays between 8-10 am in the ICP CIP-Pool.

• New worksheets are handed out every two weeks. The first worksheet will be handed out on Thu. 18.04. The following week is dedicated to working on problems related to the last worksheet. Homework in the form of a report should be sent to Jens Smiatek until Thursday 12pm, before the next worksheet will be handed out. The first worksheet is then due on Thu 02.05. The two-week cycle ends with the discussion of results of the previous worksheet and handing out a new one.

Work sheets

• Media:worksheet1.zip Quantum mechanical approaches - Hückel approximation and DFT methods (April 18th, 2013 - May 2nd, 2013)

Examination

Depending on the module that this lecture is part of, there are differences on how to get the credits for the module:

BSc/MSc Physik, Modul "Simulationsmethoden in der Physik" (36010) and Erasmus Mundus International Master FUSION-EP

• Obtain 50% of the possible points in the hands-in excercises of this lecture as well as for the first part of the lecture as a prerequisite for the examination (USL-V)
• 60 min of oral examination (PL)
  • After the lecture (i.e. Summer 2013)
  • Contents: both lectures and the excercises of "Simulation Methods in Physics I"

International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918-005)

• Obtain 50% of the possible points in the hands-in excercises of this lecture as a prerequisite for the examination
• 30 min of oral examination (PL) about the lecture and the excercises

BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II" (?????)

• Obtain 50% of the possible points in the hands-in excercises of this lecture as a prerequisite for the examination (USL-V)
• 40 min of oral examination (PL) about the lecture and the excercises

MSc Chemie, Modul "Simulationsmethoden in der Physik für Chemiker II" (?????)

• The marks for the module are the marks obtained in the excercises (BSL)