CHEM 750/7500 - Topics in Computational Chemistry
Semester: Fall 2021Professor: L. Chen | Discipline: Physical | Campus: Guelph
This course will cover a variety of topics in computational chemistry. Molecular simulation: molecular dynamics in various ensembles, Monte Carlo. Extracting properties from simulations: free energy, dynamical properties from time-correlation functions. Electronic structure theory: Hartree-Fock, density functional theory.
Understanding Molecular Simulation: From Algorithms to Applications
Frenkel and B. Smit
The Art of Molecular Dynamics Simulation
Density Functional Theory: A Practical Introduction
Scholl and J. A. Steckel
Problem Sets: 40%
Project Proposal: 25%
Final Project: 35%
There is no lab component in this course. Students may work on their final projects collaboratively (in pairs) or independently.
- Wed: 7:00 pm - 9:20 pm in MacN 203/C2 278