Atomistic modeling of materials - mit

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Is Computing Theory ?Image of scanned article removed forcopyright reasons.Langer, James. "Computing in Physics: Are We Taking It TooSeriously? Or Not Seriously Enough?" Physics Today, July1999, p. 11.2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
Energy ModelsImportant because it is representation of the chemistry/materialIncreased SpeedIncreased transferabilityEmpirical Models: functional forms with parameters fitted to experimental data (or calculated data)Pair potentialsMany body potentialsEffective Medium TheoriesSemi-Empirical ModelTight BindingMINDO/NINDOEnergy only:Which one is best ?E( rR i)Energy and electronicstructureQuantum mechanical: Start from Schrödinger equation and make approximationsQuantum chemistry (Hartree Fock)Density Functional TheoryQuantum Monte Carlo2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
Page 1 and 2: Atomistic Modeling of MaterialsIntr
Page 3 and 4: General Literature (specific refere
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: There are still many things experim
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

Atomistic modeling of materials - mit

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