Difference between revisions of "Simulationsmethoden I"

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== Overview ==
 
== Overview ==
== Simulationsmethoden in der Physik I (Simulation methods in Physics I) ==
+
==Simulationsmethoden in der Physik I:Simulation Methods in Physics I ==
  
 
;Type
 
;Type
Line 10: Line 10:
 
:Deutsch oder Englisch, wie gewünscht- German or English, by vote
 
:Deutsch oder Englisch, wie gewünscht- German or English, by vote
 
;Time and Room
 
;Time and Room
:Lecture times: Mo:11:30-13:00 Thu: 9:45- 11:15  <br/>Tutorials: will be fixed during first week
+
:Lecture times: Tue 11.30 - 13.00 in V57.04 and Wed 9.45 - 11.15 in V57.02 <br/>
 +
The lecture is accompanied by hands-on-tutorials which will take place in the CIP-Pool of the ICP, Pfaffenwaldring 27, U 108. 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.
 +
Tutorials are split in two parts 2 hours each on '''Wednesdays''' 14.00-15.30 and on '''Thursdays''' 17.15-18.45.
  
 
+
==Scope==
 
+
The course will give an introduction to modern simulational techniques, like Monte-Carlo (MC) and Molecular dynamics (MD) simulations (on- and off-lattice), and how to solve non-linear PDEs like the  Poisson-Boltzmann equation.
The course will give an introduction to the computational tools that are used in soft matter science, like Monte-Carlo (MC) and Molecular dynamics (MD) simulations (on- and off-lattice), Poisson-Boltzmann theory (and extensions).
 
  
 
== Prerequisites ==
 
== 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 (preferably C or C++).
 
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 (preferably C or C++).
  
== Lecture and tutorials ==
+
== Certificate Requirements:==
 +
:1. Attendance of the exercise classes
 +
:2. Obtaining 50% of the possible marks in the hand-in exercises
  
The lecture is accompanied by hands-on-tutorials which will be held in the ICP CIP- pool. They consist of practical excercises at the computer, like small programming tasks, simulations, visualisation and data analysis.
+
=== Lecture ===
 
 
The tutorials build on each other, therefore continous attendance is expected.
 
 
 
'''The dates of the tutorials will be scheduled in the first lecture.'''
 
 
 
=== Lecture (still under revision, please keep looking) ===
 
 
{| class="prettytable"
 
{| class="prettytable"
 
|-valign="top"
 
|-valign="top"
Line 34: Line 31:
  
 
|-valign="top"
 
|-valign="top"
! 20.4.  
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! 21.4.  
 
| Initial informational meeting - Vorbesprechung
 
| Initial informational meeting - Vorbesprechung
  
 
|-valign="top"
 
|-valign="top"
! 23.4.
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! 22.4.
 
| Monte-Carlo integration/simulation (Simple vs. Importance sampling)
 
| Monte-Carlo integration/simulation (Simple vs. Importance sampling)
  
Look at Zuse's  Z3 computer from 1941: [http://upload.wikimedia.org/wikipedia/de/4/4c/Z3_Deutsches_Museum.JPG Z3] and  
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Look at Zuse's  Z3 computer from 1941: [http://de.wikipedia.org/wiki/Zuse_Z3 Z3] and  
 
read something about the first big US computer at Los Alamos [http://www.lanl.gov/history/atomicbomb/computers.shtml Evolving from Calculators to Computers]
 
read something about the first big US computer at Los Alamos [http://www.lanl.gov/history/atomicbomb/computers.shtml Evolving from Calculators to Computers]
  
 
|-valign="top"
 
|-valign="top"
! 27.4.
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! 28.4.
| 2D Random walks (RW) and Self-avoiding random walks (SAW)--Ising model I (Phase transitions, Critical phenomena, Finite size scaling)
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|Random walks and Browninan motion--Ising model, Theoretical foundations of Monte Carlo
  
 
|-valign="top"
 
|-valign="top"
! 30.4.
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! 29.4.
| 2D Ising model II (Reweighting, Cluster Algorithm)
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| Study of phase transitions, critical phenomena, critical exponents
  
 
|-valign="top"
 
|-valign="top"
! 4.5.
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! 5.5.
 +
|Finite size scaling theory
 +
 
 +
 
 +
|-valign="top"
 +
! 6.5.
 +
| Reweighting, multi-histogram and tempering methods
 +
 
 +
|-valign="top"
 +
! 12.5.
 
| Error Analysis (Binning, Jackknife, ...)
 
| Error Analysis (Binning, Jackknife, ...)
  
  
 
|-valign="top"
 
|-valign="top"
! 7.5.
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! 13.5.
 +
|  Random number generators, Cluster Algorithms
 +
 
 +
|-valign="top"
 +
! 19.5.
 
| Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
 
| Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
  
 
|-valign="top"
 
|-valign="top"
! 11.5.
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! 20.5.
 
| Molecular Dynamics II
 
| Molecular Dynamics II
  
 +
|-valign="top"
 +
! 26.5.
 +
| Molecular Dynamics III
  
 
|-valign="top"
 
|-valign="top"
! 14.5.
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! 27.5.
| Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
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| MD IV, last lecture of Simulationsmethoden I
This pdf file {{Download|long_range_lecture.pdf|long_range_lecture.pdf}} contains surely too many details, but I will walk you through in class. In case you like to have some more background material, here is a review article by A. Arnold and me about this topic ({{Download|arnold05a.pdf|arnold05a.pdf}})
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 +
 
 +
|}
  
 +
=== Tutorials (U 108)===
 +
{| class="prettytable"
 
|-valign="top"
 
|-valign="top"
! 14.5.
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!Date !! Subject
|
 
  
 
|-valign="top"
 
|-valign="top"
! 18.5.
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! 29.4. and 30.4
|  
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| Simple and important sampling. Random walks.
  
 
|-valign="top"
 
|-valign="top"
! 25.5.
+
! 6.5. and 7.5
|  
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| 2D Ising model I
  
 
|-valign="top"
 
|-valign="top"
! 28.5.
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! 13.5. and 14.5
| last lecture of Simulationsmethoden I
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| 2D Ising model II
  
 +
|-valign="top"
 +
! 20.5. and 21.5
 +
| Error analysis
  
 +
|-valign="top"
 +
! 27.5. and 28.5
 +
| Molecular Dynamics (Lennard-Jones system)
 
|}
 
|}
 +
 
== Recommended literature ==
 
== Recommended literature ==
<bibentry>frenkel02b,allen87a,rapaport04a,landau05a,newman99a</bibentry>
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<bibentry>frenkel02b,allen87a,rapaport04a,landau05a ,newman99a</bibentry>
 +
 
 +
 
 +
== Available E-Books ==
 +
D.P. Landau and K. Binder.
 +
 
 +
[http://www.netlibrary.com/urlapi.asp?action=summary&v=1&bookid=139749  "A guide to Monte Carlo Simulations in Statistical Physics"]

Latest revision as of 15:28, 11 May 2009

Overview

Simulationsmethoden in der Physik I:Simulation Methods in Physics I

Type
Lecture (2 SWS) and Tutorials (2 SWS)
The course will take place during the first 6 weeks of the semester with 4 hours per week lectures, and 4 hours tutorial
Lecturer
Prof. Dr. Christian Holm (Lecture) and Joan Josep Cerdà, Fatemeh Tabatabaei, Nadezhda Gribova (Tutorials)
Course language
Deutsch oder Englisch, wie gewünscht- German or English, by vote
Time and Room
Lecture times: Tue 11.30 - 13.00 in V57.04 and Wed 9.45 - 11.15 in V57.02

The lecture is accompanied by hands-on-tutorials which will take place in the CIP-Pool of the ICP, Pfaffenwaldring 27, U 108. 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. Tutorials are split in two parts 2 hours each on Wednesdays 14.00-15.30 and on Thursdays 17.15-18.45.

Scope

The course will give an introduction to modern simulational techniques, like Monte-Carlo (MC) and Molecular dynamics (MD) simulations (on- and off-lattice), and how to solve non-linear PDEs like the Poisson-Boltzmann equation.

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 (preferably C or C++).

Certificate Requirements:

1. Attendance of the exercise classes
2. Obtaining 50% of the possible marks in the hand-in exercises

Lecture

Date Subject
21.4. Initial informational meeting - Vorbesprechung
22.4. Monte-Carlo integration/simulation (Simple vs. Importance sampling)

Look at Zuse's Z3 computer from 1941: Z3 and read something about the first big US computer at Los Alamos Evolving from Calculators to Computers

28.4. Random walks and Browninan motion--Ising model, Theoretical foundations of Monte Carlo
29.4. Study of phase transitions, critical phenomena, critical exponents
5.5. Finite size scaling theory


6.5. Reweighting, multi-histogram and tempering methods
12.5. Error Analysis (Binning, Jackknife, ...)


13.5. Random number generators, Cluster Algorithms
19.5. Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
20.5. Molecular Dynamics II
26.5. Molecular Dynamics III
27.5. MD IV, last lecture of Simulationsmethoden I


Tutorials (U 108)

Date Subject
29.4. and 30.4 Simple and important sampling. Random walks.
6.5. and 7.5 2D Ising model I
13.5. and 14.5 2D Ising model II
20.5. and 21.5 Error analysis
27.5. and 28.5 Molecular Dynamics (Lennard-Jones system)

Recommended literature


Available E-Books

D.P. Landau and K. Binder.

"A guide to Monte Carlo Simulations in Statistical Physics"