CME 599 / MSE 620 Computational Materials Science
Fall 2008


Syllabus

Reading assignments:

• For September 2: C.A. Tsipis "Adventures of Quantum Chemistry in the Realm of Inorganic Chemistry," Comments Inorg. Chem. 2004 25: 19-74.

Lecture notes:

• August 28: Course Introduction Notes
• September 2: Overview of Quantum Chemistry Notes
• September 9: Statistical Thermodynamics and Introductory Simulation Topics Notes
• September 16: Introduction to Monte Carlo Methods Notes
• September 25: Introduction to Molecular Dynamics Notes
• October 7: Review of MC and MD Methods so Far Notes
• October 21: Monte Carlo in Various Ensembles Notes
October 28: Molecular Dynamcis in Various Ensembles Notes
• November 6: Free Energy Calculations Notes
• November 13: Gibbs Ensemble Notes
• November 21: Phase Coexistence Methods Notes
• December 4: Kinetics Notes
• December 9: Mesoscale and Multiscale Methods Notes

Links to relevant WWW resources

1. Java Applets for Molecular Simulations by David Kofke at the University of Buffalo
2. Tutorial about molecular forcefields from the Australian Computational Chemistry Via the Internet Project
3. Software
   1. GROMACS (Groningen Machine for Chemical Simulations) - a multifunctional molecular dynamics program available for free under the GNU General Public License.

The following items are password protected and are intended for use only by students taking this course for the Fall of 2008.

Homework:

1. Homework #1 Solution
2. Homework #2 Solution
3. Homework #3 Solution
4. Homework #4 Solution
5. Homework #5 Solution
6. Homework #6 Solution
7. Homework #7 Solution
8. Homework #8 Solution

Exams:

1. **None yet**