Simulation Methods I

Maria Fyta

Institute for Computational PhysicsUniversität Stuttgart

Oct. 17 2013

The Team

Maria Fytabiomolecules andmaterials

Olaf LenzSoftwareESPResSo

Elena Minimasegregation process of polymers inconfinement

Bibek AdhikariCarbon materials

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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.

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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)

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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).

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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...

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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)

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