Difference between revisions of "Simulation Methods in Physics II SS 2015"
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−   16.04.2015  Introduction, Ab initio methods, Quantum mechanics, HartreeFock   +   16.04.2015  Introduction, Ab initio methods, Quantum mechanics, HartreeFock  {{DownloadExt/teaching/2015sssim_methods/lecture01_notes.pdfLecture Notes}} 
    
 23.04.2015  Density functional theory, CarrParinello MD    23.04.2015  Density functional theory, CarrParinello MD  
Revision as of 16:33, 22 April 2015
Contents
Overview
 Type
 Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
 Lecturer
 Prof. Dr. Christian Holm
 Course language
 English
 Location and Time
 Lecture: Thu, 11:30  13:00; ICP, Allmandring 3, Seminar Room (room 01.079)
 Tutorials: Thu, 14:00  15:30 (Tutors: Bibek Adhikari, Johannes Zeman, and Florian Weik); ICP, Allmandring 3, CIPPool (room 01.033)
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 containing the lecture "Simulation Methods in Physics II".
These handsontutorials will take place in the CIPPool 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 each worksheet
The final grade will be determined from the final oral examination.
Oral Examination
Please email to Christian Holm in order to arrange a date in September or october for the oral examination.
Recommended literature

Daan Frenkel and Berend Smit.
"Understanding Molecular Simulation".
Academic Press, San Diego, 2002.
[DOI] 
Mike P. Allen and Dominik J. Tildesley.
"Computer Simulation of Liquids".
Oxford Science Publications, Clarendon Press, Oxford, 1987.

D. C. Rapaport.
"The Art of Molecular Dynamics Simulation".
Cambridge University Press, 2004.

D. P. Landau and K. Binder.
"A guide to Monte Carlo Simulations in Statistical Physics".
Cambridge, 2005.

Michael Rubinstein and Ralph H. Colby.
"Polymer Physics".
Oxford University Press, Oxford, UK, 2003.

M. E. J. Newman and G. T. Barkema.
"Monte Carlo Methods in Statistical Physics".
Oxford University Press, 1999.

S. Succi.
"The lattice Boltzmann equation for fluid dynamics and beyond".
Oxford University Press, New York, USA, 2001.
[PDF] (13 MB) 
M. E. Tuckermann.
"Statistical Mechanics: Theory and Molecular Simulation".
Oxfor University Press Oxford Graduate Texts, Oxford, 2010.

F. Martin and H. Zipse.
"Charge Distribution in the Water Molecule  A Comparison of Methods".
Journal of Computational Chemistry 26(1)(97–105), 2004.

E. Kaxiras.
"Atomic and electronic structure of solids".
apud Cambridge, Cambridge, 2003.

Andrew Leach.
"Molecular Modelling: Principles and Applications".
apud Pearson Education Ltd., 2001.
Useful online resources
 Roethlisberger, Tavernarelli, EPFL, Lausanne, 2011: Introduction to electronic structure methods.
 EBook: Kieron Burke et al.,University of California, 2007: EBook: The ABC of DFT.
 Linux cheat sheet here (53 KB).
 A good and freely available book about using Linux: Introduction to Linux by M. Garrels
 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
Date  Subject  Resources 

16.04.2015  Introduction, Ab initio methods, Quantum mechanics, HartreeFock  Lecture Notes (4.78 MB) 
23.04.2015  Density functional theory, CarrParinello MD  
30.04.2015  Classical force fields, Atomistic simulations, Biomolecules  
07.05.2015  Water models, Born model of solvation  
14.05.2015  Holiday (Christi Himmelfahrt) 

21.05.2015  Coarsegrained models, simulations of macromolecules and soft matter  
28.05.2015  Holiday (Pfingsten)  
04.06.2015  Holiday (Fronleichnam)  
11.06.2015  Long range interactions in periodic boundary conditions  
18.06.2015  PoissonBoltzmann theory, charged polymers  
25.06.2015  Hydrodynamic methods: LatticeBoltzmann, Brownian Dynamics, DPD, SRD 

02.07.2015  Hydrodynamic methods II  
09.07.2015  Advanced MC/MD methods  
16.07.2015  Free energy methods I  
23.07.2015  Free energy methods II 

Tutorials
 The tutorials will take place in the ICP CIPPool.
 New worksheets are handed out every two weeks. The first worksheet will be handed out on Thu. 10.04. 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 the responsible tutor (Bibek Adhikari or Narayanan Krishnamoorthy Anand) before the next worksheet will be handed out. The twoweek cycle ends with the discussion of results of the previous worksheet and handing out a new one.
 The worksheets should be handed in every second Tuesday until 10 am (see dates below).
 Assessment of the tutorials
Each task within the tutorial is assigned a given number of points. Each student should have 50 % of the points from each tutorial as a prerequisite for the oral examination.
 Dates:
Examination
There is an oral examination at the end of the semester. All students having obtained 50% of the points from each tutorial are eligible to take the exam. The duration of the exam depends on the module this lecture is part of. Briefly,
 BSc/MSc Physik, Modul "Simulationsmethoden in der Physik"
 60 min exam (contents from both parts SMI + SMII will be examined)
 International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918005)
 30 min exam (content only from SMII will be examined).
 BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II"
 40 min (content from SMII will be examined).
For additional information/modules, please contact us (Christian Holm, Jens Smiatek).