| Lec.# |
Date |
Topic(s)
|
Reading |
Assignments |
|
1 |
Th |
9/17 |
Introduction and
Intermolecular Potentials |
Ch. 1 |
|
| 2 |
Tu |
9/22 |
Statistical Mechanical
Ensembles |
Ch. 2 |
|
| |
Th |
9/24 |
no class (London conference) |
|
|
| 3 |
M |
9/28 |
Elements of Fortran 90
programming; Random Numbers and Random Distributions |
Ch. 3 |
|
| 4 |
Tu |
9/29 |
Importance sampling, Metropolis
and Barker acceptance |
Ch. 3 |
|
| 5 |
Th |
10/1 |
Boundary conditions
and trial moves,
efficiency and statistical uncertainties |
Ch. 3 |
|
| 6 |
Tu |
10/6 |
Grand
Canonical MC |
Ch. 5 |
#1 |
| 7 |
Th |
10/8 |
NPT Monte Carlo |
Ch. 5 |
|
| 8 |
M |
10/12 |
Introduction to Molecular
Dynamics |
Ch. 4 |
|
| 9 |
Tu |
10/13 |
Correlation functions and transport properties,
Constant-T MD |
Ch. 4 |
|
| 10 |
Th |
10/15 |
Thermodynamic integration, Widom insertions |
Ch. 6 |
|
| 11 |
Tu |
10/20 |
Jarzynski's equality,
Histogram methods |
Ch. 7 |
#2 |
| 12 |
Th |
10/22 |
Determination of critical points / finite-size scaling |
notes |
|
| 13 |
Tu |
10/27 |
The Gibbs ensemble |
Ch. 8 |
|
| 14 |
Th |
10/29 |
Semi-grand and Reactive Monte Carlo,
Gibbs-Duhem Integration |
Ch. 9 |
|
| |
Tu |
11/10 |
no class (AIChE mtg) |
|
|
| 15 |
Th |
11/12 |
Free energies of solids |
Ch. 10 |
#3 |
| |
Tu |
11/17 |
no class (NSF panel) |
|
|
| 16 |
Th |
11/19 |
Rosenbluth sampling |
Ch. 11 |
|
| 17 |
M |
11/23 |
"Biased" MC, complex moves for
polymers |
Ch. 13 |
|
| 18 |
Tu |
11/24 |
Wang-Landau and Transition Matrix MC |
notes |
|
| 19 |
Tu |
12/1 |
Parallel tempering / replica
exchange, Hybrid MC |
Ch. 14 |
#4 |
| 20 |
Th |
12/3 |
Cluster Moves |
Ch. 14 |
|
| 21 |
M |
12/7 |
Dynamic MC |
notes |
|
| 22 |
Tu |
12/8 |
Rare Events, Transition Path Sampling |
Ch. 16 |
|
| 23 |
Th |
12/10 |
Multiscale modeling,
Dissipative Particle Dynamics |
Ch. 17 |
|
| 24 |
Tu |
12/15 |
Long-range corrections, Ewald sums |
Ch. 12 |
#5 |
| |
Th |
12/17 |
No class |
|
|
| |
Tu |
1/12 |
Final project due |
|
|