CME 599 /
MSE 620 Computational Materials Science
Fall 2008
Syllabus
Reading assignments:
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

Java Applets for Molecular Simulations by David Kofke at the University of
Buffalo

Tutorial about molecular forcefields from the
Australian Computational Chemistry
Via the Internet Project

Software

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:

Homework #1 Solution

Homework #2 Solution

Homework #3 Solution

Homework #4 Solution

Homework #5 Solution

Homework #6 Solution

Homework #7 Solution

Homework #8 Solution
Exams:

**None yet**