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Simulation Methods I
Maria Fyta
Institute for Computational PhysicsUniversität Stuttgart
Oct. 17 2013
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The Team
Maria Fytabiomolecules andmaterials
Olaf LenzSoftwareESPResSo
Elena Minimasegregation process of polymers inconfinement
Bibek AdhikariCarbon materials
http://www.icp.uni-stuttgart.de M.Fyta 2/11
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Course contents
Basics (quantum mechanical methods, statistical mechanics, elasticitytheory)
Quantum mechanics & methodsStatMech (ensembles, observables)Elasticity theory
Common features in SimulationsClassical Simulations
Molecular DynamicsMonte Carlo
Langevin, Brownian DynamicsBuilding potentialsSimulating liquidsOverview of advanced simulation techniques.
http://www.icp.uni-stuttgart.de M.Fyta 3/11
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Course where & whenThursdays, 11:30-13:00, ICP Seminar room
TutorialsNew worksheets every other week handed out every 2nd ThursdayDiscussion meetings and tutorials; Friday 08:00-10:00 – ICP CIP-PoolWorksheets due every 2nd Tuesday.
First discussion meeting (first worksheet):First tutorial:First worksheet due date:
ExamPrerequisite: 50% of the total points in the tutorialsOral examination at the end of the two-semester course (Sim. Meth.I+II)
http://www.icp.uni-stuttgart.de M.Fyta 4/11
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Recommended LiteratureD. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press,San Diego, 2002.M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford SciencePublications, Clarendon Press, Oxford, 1987.D. C. Rapaport, The Art of Molecular Dynamics Simulation, Cambridge UniversityPress, 2004.D. P. Landau and K. Binder, A guide to Monte Carlo Simulations in StatisticalPhysics, Cambridge, 2005.M. E. J. Newman and G. T. Barkema, Monte Carlo Methods in Statistical Physics.Oxford University Press, 1999.J.M. Thijssen, Computational Physics, Cambridge (2007)M.E. Tuckermann, Statistical Mechanics: Theory and Molecular Simulation,Oxford Graduate Texts (2010).A. Leach, Molecular Modelling: Principles and Applications, Pearson EducationLtd. (2001).M.O. Steinhauser, Computational Multiscale Modeling of Fluids and Solids,Springer, (2008).
http://www.icp.uni-stuttgart.de M.Fyta 5/11
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Keywords
What is Computational Physics?
What are Simulation Methods?
Why do we need Computer Simulations (in Physics)?
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Computational Physics
Bridge theory and experimentsVerify or guide experimentsInvolves different spatial and temporal scalesExtraction of a wider range of properties, mechanical, thermodynamic,optical, electronic, etc...
Accuracy vs. Efficiency!http://www.icp.uni-stuttgart.de M.Fyta 7/11
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http://www.icp.uni-stuttgart.de M.Fyta 8/11
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Scales-methods-systems
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Levels of Computation
(Main examples)Quantum-mechanical (Schrödinger’s eq.)
Classical (Netwon’s eq. of motion)
Kinetics (mesoscopic) (Boltzmann distribution)
Lattice (mesoscopic) (distributions on a lattice)
finite elements methods (differential equations)
http://www.icp.uni-stuttgart.de M.Fyta 10/11
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