Course organization
Lectures are usually on Tuesdays and Thursdays from 9 am – 10:20 am in A224. Occasional makeup lectures will be announced on the course web site (http://paros.princeton.edu/che520/syllabus.htm) and will be held on Mondays from 3:30 – 4:50, also in A224.
There will be 5 programming assignments (50% of the grade) and a final project (40%) – class participation contributes 10%. Assignments require access to a f77 or f90 compiler (see this link on how to access Princeton's Unix systems).
We will be using the textbook by D. Frenkel and B. Smit, "Understanding Molecular Simulation," 2nd Ed., Academic Press, London, 2002.
Tentative course syllabus (detailed schedule)
1. Introduction
á Scope of molecular simulation, computer hardware
á Classical potential functions
á Statistical mechanical ensembles
á Elements of modern Fortran programming
2. Simple Monte Carlo methods
á Random numbers and random distributions
á Importance Sampling, Metropolis and Barker acceptance
á Canonical Ensemble MC
á Constant-pressure and Grand Canonical MC
3. Simple Molecular Dynamics methods
á Equations of motion
á Time correlation functions
á Calculation of transport properties
á Extended Hamiltonian methods
4. Free energies and phase equilibria
á Histogram reweighting, flat histogram methods
á Thermodynamic Integration
á Widom Test Particles
á Non-equilibrium work theorem
á The Gibbs Ensemble
á Determination of critical points / finite-size scaling
á Solid free energies and Gibbs-Duhem integration
á Polymers: Configurational-bias sampling
5. Special Topics
á Dynamic Monte Carlo
á Transition path and transition interface sampling
á Infinite-range forces and Ewald sums