THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology.

• THE EMPHASIS will be on connections between the simulation results and real properties of materials (structural or thermodynamic quantities), as well as numerical algorithms and systematic and statistical error estimations
• FOR WHOM? This class is oriented for the first-year graduate or advanced undergraduate. It connects atomistics to observable, rather than investigates, e.g., cellular automata type approaches, and introduces all necessary concepts. A course project is required, rather than a final exam (see Teams and Projects in navigator bar).
• Methods and Applications:
• Molecular Dynamics: integration algorithms, static and dynamic correlations functions and their connection to order and transport
• Monte Carlo and Random Walks: variance reduction, Metropolis algorithms, Kinetic Monte Carlo, heat diffusion, Brownian motion, etc
• Phase Transitions: melting-freezing, calculating free energies
• Polymers: growth and equilibrium structure
• Quantum Simulation: zero temperature and finite temperature methods
• Optimization techniques such as simulated annealing

Researchers should cite this work as follows:

• David M. Ceperley (2009), "Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation," http://nanohub.org/resources/6164.

  BibTex | EndNote

1. atomic simulation
2. course lecture
3. CSE
4. hosted/produced by NCN@Illinois
5. Illinois
6. material properties
7. material science
8. materials
9. MATSE
10. nanobio applications
11. PHYS
12. Physics