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3.320  Atomistic Modeling of Materials

Spring 2005

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Instructors: Gerbrand Ceder, Nicola Marzari, Curt Newton

TAs: Christopher Carl Fischer, Byungchan Han, Boris Kozinsky, Young-Su Lee, Nicolas Mounet, Ashley Predith, Nicholas Singh-Miller, Hoi Land Sit, Brandon Wood

Lecture:  TR8.30-10  (1-390)        

Information: 

Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Energy models: from classical potentials to first-principles approaches. Density functional theory and the total-energy pseudopotential method. Errors and accuracy of quantitative predictions. Thermodynamic ensembles: Monte Carlo sampling and molecular dynamics simulations. Free energy and phase transitions. Fluctuations and transport properties. Coarse-graining approaches and mesoscale models. Case studies: from industrial applications of advanced materials to nanotechnology. Laboratories: classical force fields, electronic-structure approaches, molecular dynamics, Monte Carlo.

Announcements

HPC cluster hpcbeo2 down from Tuesday March 22 4pm to Thursday March 24 noon

The Facilities Department will need to remove asbestos in room 4-035 where the hpc cluster 'hpcbeo2' resides next Wednesday March 23 between 8am and 4pm. Because of this work, the cluster will be unavailable from Tuesday March 22 4pm to Thursday March 24 noon and we apologize for the inconvenience.

As always, we strongly recommend you copy your data off of the cluster on Athena and/or your own machine.

To copy all your data on Athena at once, issue the following command from an appropriate location on your Athena home directory:

athena% scp -r username@hpcbeo2.mit.edu:/home/username/3.320/"*" .

where username is your username account on hpcbeo2.

For more information on the scp command, type 'man scp' at the Athena prompt.

If you have any questions or concerns, please contact the 3.320 course staff.

Thank you for your attention,

Daniel Jamous
Academic Computing

Announced on 18 March 2005  11:27  a.m. by Daniel Jamous