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Spring 2008

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1.021/3.021/10.333/18.361/22.00

Introduction to Modeling and Simulation

Timo Thonhauser

Department of Materials Science and Engineering Massachusetts Institute of Technology

Multi-scale modeling

Courtesy of Elsevier, Inc., http://www.sciencedirect.com . Used with permission.

Multi-scale modeling
Energy U r
1/r12 (or Exponential) Repulsion Radius r (Distance between atoms)

e
1/r6

Attraction

Figure by MIT OpenCourseWare.

Courtesy of Elsevier, Inc., http://www.sciencedirect.com. Used with permission.

Multi-scale modeling
Energy U r
1/r12 (or Exponential) Repulsion Radius r (Distance between atoms)

e
1/r6

Attraction

tum uan ing q l ode m

Figure by MIT OpenCourseWare.

Courtesy of Elsevier, Inc., http://www.sciencedirect.com . Used with permission.

Quantum modeling/simulation

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l mechanica properties

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Subject outline
l Apri 17

theory

practice

1. Its A Quantum World:

The Theory of Quantum Mechanics

4. Quantum modeling of
materials (molecules)

2. Quantum Mechanics:
Practice Makes Perfect

6. Basic properties of
materials

3. The Many-Body Problem:

From Many-Body to Single-Particle

7. Advanced properties of
materials

8. What else can we do?

4

5. From Atoms to Solids

A simple iron atom ...

Image removed due to copyright restrictions. Please see: http://environmentalchemistry.com/images/periodic/shellmodel/Fe.gif

Image removed due to copyright restrictions. Please see: any image of fcc austenite, such as http://cst-www.nrl.navy.mil/lattice/struk.picts/a1.jpg

Quantum mechanics

Image removed due to copyright restriction.

"Macro"-style image of a cat sitting in a
cardboard box with caption "IN UR QUANTUM
BOX ...MAYBE."Images removed due to
copyright restrictions.

= (r1 , . . . , rn )

Erwin Schrdinger
(1887 1961)
6

Physics of waves ...

Particle or wave

Image removed due to copyright restrictions. Please see http://www.kfunigraz.ac.at/imawww/vqm/pages/samples/104_18a.html

= (r1 , . . . , rn )
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A simple iron atom ...

Image removed due to copyright restrictions. Please see: http://environmentalchemistry.com/images/periodic/shellmodel/Fe.gif

= (r1 , . . . , rn )

A simple iron atom ...

Image removed due to copyright restrictions. Please see: http://environmentalchemistry.com/images/periodic/shellmodel/Fe.gif

= (r1 , . . . , rn )

example: iron 26e-

box: 103 points 1078

A simple iron atom ...

Image removed due to copyright restrictions. Please see: http://environmentalchemistry.com/images/periodic/shellmodel/Fe.gif

Walter Kohn

DFT 1964
8

Implementations of DFT

Image removed due to copyright restrictions. Please see Fig. 7 in Payne, M. C., et al. "Iterative Minimization Techniques
for Ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients." Reviews of Modern Physics 64 (October 1992): 1045-1097.

Implementations of DFT
PWscf
Image removed due to copyright restrictions. Please see Fig. 7 in Payne, M. C., et al. "Iterative Minimization Techniques for Ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients." Reviews of Modern Physics 64 (October 1992): 1045-1097

http://www.pwscf.org

Courtesy of Justin Riley. Used with permission. http://web.mit.edu/star/molsim/index.html.

What can we do with it?

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l mechanica properties

elec t prop rical ertie s

l optica es operti pr
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What can we do with it?

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l mechanica properties

elec t prop rical ertie s

l optica es operti pr
Images from Wikimedia Commons, http://commons.wikimedia.org

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What can we do with it?

?
l mechanica properties

elec t prop rical ertie s

l optica es operti pr
Images from Wikimedia Commons, http://commons.wikimedia.org

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What can we do with it?

Image removed due to copyright restrictions. Please see any image of water molecules interacting, such as http://www.llnl.gov/str/JanFeb06/gifs/Schwegler3.jpg

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l mechanica properties

elec t prop rical ertie s

l optica es operti pr
Images from Wikimedia Commons, http://commons.wikimedia.org

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What can we do with it?

Image removed due to copyright restrictions. Please see any image of water molecules interacting, such as http://www.llnl.gov/str/JanFeb06/gifs/Schwegler3.jpg

l mechanica properties

elec t prop rical ertie s

l optica es operti pr
Image removed due to copyright restrictions. Please see any image of carbon nanotube modeling, such as http://commons.wikimedia.org/wiki/File:NanobudComputations70%25.jpg Images from Wikimedia Commons, http://commons.wikimedia.org

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What else can we do?

Images removed due to copyright restrictions. Please see: http://www.giss.nasa.gov/research/features/methane/hydrate.jpg

http://dana.ucc.nau.edu/~mlz8/Images/clathrates.jpg
http://peggy.uni-mki.gwdg.de/images/clath_hydr/ch4cage.gif

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What else can we do?

Images removed due to copyright restrictions. Please see: http://atc.atccu.chula.ac.th/picture/mof.jpg

http://www.nature.com/nature/journal/v423/n6941/images/nature01650-f1.2.jpg

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What else can we do?

Images removed due to copyright restrictions. Please see: http://www.greenoptimistic.com/wp-content/uploads/2008/07/thermoelectric.gif

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1.021/3.021/10.333/18.361/22.00

Introduction to Modeling
and Simulation