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.

Instructors

• Prof. Jeremy Schofield, Office hours Tuesday 2pm-3pm
• Dr. Ramses van Zon, Office hours Friday 3pm-4pm

Grading

1. Four problem sets: 70%
2. Short literature report (3500 word limit) or simulation project: 30%

Notes

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)

Problem sets:

• First set (PDF format).
• Second set (PDF format).
• Third set (PDF format).
• Fourth set (PDF format).

Sample code:

• Lennard jones program Coded in simple C
• Sample input file for program

Everything together:

• Full document (PDF format): Full set of notes

---

This page is maintained by jmschofi@chem.utoronto.ca
Created September 15, 1997. Last updated September, 2016.