Atomistic modeling of materials - mit

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Atomistic Computer Modeling of Materials(3.320 Spring 05)Objective: The class is aimed at beginning graduate students and will introduce a variety of methods used in different fields ofmaterials science.Instructor: Professor Gerbrand CederProfessor Nicola MarzariTeaching Assistant: none provided this year. Labs will be assisted with graduate students from the Marzari/Ceder groupsWhen: Tuesday and Thursday, 8.30am-10.00amCredit: Graduate H-level (3-0-9)Organization: * two 90 minute lectures with some lectures replaced by a laboratory.* 5 lab assignments approximately every two or three weeksGrade: ≈ 5 problem assignments -> NO FINAL EXAMRegistration: All students are required to register for credit. Postdocs can attend as listeners.2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
General Literature (specific references will be offered per course topic)M.P. Allen and Tildesley, "Computer Simulation of Liquids", Oxford Science Publishers .(mainly MD)Excellent book on Molecular Dynamics Simulation. Explains well the relevantStatistical Mechanics. A must if you will be doing MD. Not much on solids.R. Phillips, "Crystals, Defects and Microstructures", Cambridge University Press.Modeling in Materials Science with emphasis on mechanical behavior. Excellent bookF. Jensen, " Introduction to Computational Chemistry", Wiley.Focus on methods in computational chemistry. Good introductory book if you want tofocus on chemistry applicationsJ.M. Thijsen, "Computational Physics", Cambridge University Press.Slightly more general book on quantum mechanical methods than Jensen.D. Frenkel and B. Smit, "Understanding Molecular Simulation", Academic Press.Fairly recent book. Very good background and theory on MD, MC and Stat Mech.Applications are mainly on molecular systems2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
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Page 5 and 6: Calendar (subject to change) Tues,
Page 7 and 8: Modeling to decide on important out
Page 9 and 10: Why do you want to learn modeling ?
Page 11 and 12: Some things are easier with calcula
Page 13 and 14: Some things can be done FAST: High
Page 15 and 16: Computational Design of a High Volt
Page 17 and 18: There are still many things experim
Page 19 and 20: Energy ModelsImportant because it i
Page 21 and 22: Outline for discussion of empirical
Page 23 and 24: Lennard-Jones: A simple two-paramet
Page 25 and 26: To represent lattice parameter, ene
Page 27 and 28: Morse Potential for Stretching of C
Page 29 and 30: Two diagrams removed for copyrightr
Page 31 and 32: Lack of Environment Dependence in P
Page 33 and 34: Energy as Function of Coordination:
Page 35 and 36: Some conclusions so farBond strengt

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