Instructor: Stephen Bond
Email: sdbond«at»uiuc«dot»edu
Semester: Fall 2004
Selected Topics: Molecular Dynamics, Force Fields, Free Energy Calculations, Electrostatic Computation, Minimization, Classical Monte Carlo, Constrained MD, Alternative Ensembles, Geometric Integration, Brownian Dynamics, Langevin Dynamics, Quantum Monte Carlo, Essential Dynamics, Multipole/Multigrid Expansion.
Class Demos: Spring Mass Java Applet.
External Resources: Kofke's Lecture Notes.
Course Schedule
| Date | Lecture Topic | Assignment | |
|---|---|---|---|
| Thu | 26-Aug | 1. Introduction | Think about possible course topics |
| Tue | 31-Aug | 2. Stat Mech Intro (I) | |
| Thu | 2-Sep | 3. Stat Mech Intro (II) | |
| Tue | 7-Sep | 4. Hamiltonian Systems (I) | |
| Thu | 9-Sep | 5. Hamiltonian Systems (II) | Start signing up for presentations |
| Tue | 14-Sep | 6. ODE Numerical Methods | |
| Thu | 16-Sep | 7. Error and Stability | |
| Tue | 21-Sep | 8. Symplectic Methods | |
| Thu | 23-Sep | 9. Time Reversal Symmetry | |
| Tue | 28-Sep | 10. T. J. - "Symplectic Integrators and Exponential Splitting" | |
| Thu | 30-Sep | 11. Constraints | |
| Tue | 5-Oct | 12. SHAKE and RATTLE | |
| Thu | 7-Oct | 13. Boundary Conditions | |
| Tue | 12-Oct | 14. Constant Temperature | |
| Thu | 14-Oct | 15. Nagarajan - "Methods for Long Range Forces" and John - "Monte-Carlo Algorithms" |
|
| Fri | 15-Oct | Drop Deadline | |
| Tue | 19-Oct | 16. Pouya - "Comments on the Virial Theorem" | |
| Thu | 21-Oct | 17. Michael - "Meshfree Methods" | |
| Tue | 26-Oct | 18. Eric - "Kinetic Monte Carlo in Multiscale Simulations" | |
| Thu | 28-Oct | 19. Liouville Theorem | |
| Tue | 2-Nov | 20. Nosé-Hoover | |
| Thu | 4-Nov | 21. T.J. - "Parallel Molecular Dynamics" | |
| Tue | 9-Nov | 22. Computing Pressure | |
| Thu | 11-Nov | 23. Tom - "Intro to Quantum Mechanics" | |
| Tue | 16-Nov | 24. John - "Low Communication Parallel FEM and Parallel Focusing" | |
| Thu | 18-Nov | 25. Nagarajan "Car-Parinello Molecular Dynamics" | |
| Tue | 23-Nov | Thanksgiving Vacation | |
| Thu | 25-Nov | ||
| Tue | 30-Nov | 26. Presentation: Pouya | |
| Thu | 2-Dec | 27. Presentation: Michael | |
| Tue | 7-Dec | 28. Presentation: Tom | |
| Thu | 9-Dec | 29. | |
| Fri | 17-Dec | Final Exam (7:00 - 10:00 PM) | |