Atomic-Scale Simulation
Spring 2013 Calendar
|
Date
|
Topic
|
Homework
|
Reading
|
Slides
|
|
| 1/14 | Introduction |
FS:ch 1
|
Intro.PDF | ||
| 1/16 | Statistical Errors | FS:ch 4, App D | Errors.PDF | ||
| 1/18 |
python tutorial |
,python tutorialFS: ch 2 | |||
| 1/23 | Statistical Mechanics | FS Ch 4 | StatMech.PDF | ||
| 1/25 |
|
Appendix F | MD.PDF | ||
| 1/28 | HW2 hw1 due | Pot.PDF | |||
| 1/30 | Potentials for MD and MC | ||||
| 2/1 | Scalar Correlations | correlations.PDF | |||
| 2/4 | |||||
| 2/6 | Dynamical Correlations | FS : 4.4.1-2,App C | dynamics.PDF | ||
| 2/8 | Constant Pressure and Temp | HW3 hw2 due | FS: Ch6; App B, E | MDensemble.PDF | |
| 2/11 | |||||
| 2/13 | Constraints in MD | FS: ch15 | Constraints.PDF | ||
| 2/15 | Numerical Recipes see also Web version |
PRNG.PDF | |||
| 2/18 | Probability tools, | MCIntro.PDF | |||
| 2/20 | Sampling | SAMPLING.PDF | |||
| 2/22 | Importance Sampling | HW4; hw3 due | FS: ch 3 | ImpSamp.PDF | |
| 2/25 | Markov chains | FS ch 3 | RandomWalk.PDF | ||
| 2/27 | Directed MC | FS ch 13 | SmartMC.PDF | ||
| 3/1 | Brownian Dynamics | HW5;HW4due | FS: ch 17 | Brown.PDF | |
| 3/4 |
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| 3/6 | Long-range Potentials | Ewald.pdf EwaldLecture.pdf NeighborTables.pd f |
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| 3/8 |
NO CLASS |
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| 3/11 | FS: Ch 7,11,12 | FreeEnergy.pdf | |||
| 3/13 | HW6,HW5 due | Ising.PDF | |||
| 3/15 |
cluster algorithms |
ising model.pdf | |||
| 3/16-3/24 | spring break | ||||
| 3/27 |
Kinetic Monte Carlo |
KMC.PDF | |||
| 3/29 | PROJECT PROPOSALS | ||||
| 4/1 | Finite-Size Scaling | PhaseTransitions.PDF | |||
| 4/3 |
Density Functional Theory |
DFT.ppt | |||
| 4/5 | Optimzation | Optimize.pdf | |||
| 4/8 | Polymers | HW6 due | Polymers.PDF | ||
| 4/10 | Path Integral MC | pimc_intro.pdf | |||
| 4/12 | |||||
| 4/15 | Path Integral bosons | pimc_bose.pdf | |||
| 4/17 | |||||
| 4/19 | Path Integrals fermions | FermionPI.pdf | |||
| 4/22 | IN CLASS EXAM |
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| 4/24 | Variational MC | variationalMC.pdf | |||
| 4/26 | " | ||||
| 4/29 | Diffusion MC | DMC.pdf | |||
| 5/1 | " | ||||
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| 5/3 |
PROJECT REPORTS |
1:30-4:30 in 136 LLP | |||