Class Notes CHM1464H
This is the web page for CHM1464H: Foundations of Molecular Simulation.
About the course
This course covers the basic principles involved in simulating chemical and physical systems in the condensed phase. Simulations are a means to evaluate equilibrium properties such free energies as well as dynamical properties such as transport coefficients and reaction rates. In addition, simulations allow one to gain insight into molecular mechanisms. After presenting the theoretical basis of Monte Carlo and molecular dynamics simulations, particular attention is given to recent developments in this field. These include the hybrid Monte Carlo method, parallel tempering, and symplectic and other integration schemes for rigid, constrained, and unconstrained systems. Time permitting, techniques for simulating quantum systems and mixed quantum-classical systems are also discussed.
- Prof. Jeremy Schofield, Office hours Tuesday 2pm-3pm
- Dr. Ramses van Zon, Office hours Friday 3pm-4pm
- Four problem sets: 70%
- Short literature report (3500 word limit) or simulation project: 30%
Lecture notes on the separate topics:
- Title page (PDF format)
- Administrative details of the course (PDF format)
- Preliminary table of contents (PDF format)
- Review (PDF format)
- Numerical Integration (PDF format)
- Monte Carlo (PDF format)
- Molecular Dynamics (PDF format)
- Advanced Topics (PDF format)
- Math Appendices (PDF format)
- Full document (PDF format): will still be appended.
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Created September 15, 1997. Last updated September, 2016.