Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation
| Lecture Number/Topic | Online Lecture | Video | Lecture Notes | Supplemental Material | Suggested Exercises |
|---|---|---|---|---|---|
| Illinois PHYS 466, Lecture 1: Introduction Introduction to Simulation Content: Why do simulations? Moore's law Two Simulation Modes Dirac, 1929 Challenges of Simulation: Physical and mathematical underpinnings … |
View Flash | ||||
| Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics Basics of Statistical Mechanics Review of ensembles Microcanonical, canonical, Maxwell-Boltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity … |
View Flash | ||||
| Illinois PHYS 466, Lecture 4: Molecular Dynamics Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: … |
View Flash | ||||
| Illinois PHYS 466, Lecture 5: Interatomic Potentials Interatomic Potentials Before we can start a simulation, we need the model! Interaction between atoms and molecules is determined by quantum mechanics But we don’t know … |
View Flash | ||||
| Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations Scalar Properties, Static Correlations and Order Parameters What do we get out of a simulation? Static properties: pressure, specific heat, etc. Density Pair correlations in real space and … |
View Flash | ||||
| Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients Dynamical correlations and transport coefficients Dynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation … |
View Flash | ||||
| Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls Temperature and Pressure Controls Content: Constant Temperature MD Quench method Brownian dynamics/Anderson thermostat Nose-Hoover thermostat (FS 6.1.2) Nose-Hoover thermodynamics … |
View Flash | ||||
| Illinois PHYS 466, Lecture 9: Probability tools & Random number generators Random Number Generation (RNG) read “Numerical Recipes” on random numbers and chi-squared test Today we discuss how to generate and test random numbers. What is a random number? A single … |
View Flash | ||||
| Illinois PHYS 466, Lecture 10: Sampling Fundamentals of Monte Carlo What is Monte Carlo? Named at Los Alamos in 1940’s after the casino. Any method which uses (pseudo)random numbers> as an essential part of the algorithm. … |
View Flash | ||||
| Illinois PHYS 466, Lecture 11: Importance Sampling Importance sampling Today We will talk about the third option: Importance sampling and correlated sampling Content: Importance Sampling Finding Optimal p*(x) for Sampling Example of … |
View Flash | ||||
| Illinois PHYS 466, Lecture 12: Random Walks Random Walks Today we will discuss Markov chains (random walks), detailed balance and transition rules. These methods were introduced by Metropolis et al. in 1953 who applied it to a hard … |
View Flash | ||||
| Illinois PHYS 466, Lecture 13: Brownian Dynamics Brownian Dynamics Let’s explore the connection between Brownian motion and Metropolis Monte Carlo. Why? Connection with smart MC Introduce the idea of kinetic Monte Carlo Get rid of … |
View Flash | ||||
| Illinois PHYS 466, Lecture 14: Neighbor Tables, Long-Range Potentials, Ewald Sums | View Flash | ||||
| Illinois PHYS 466, Lecture 15: Constraints | View Flash | ||||
| Illinois PHYS 466, Lecture 16: Free Energies from Simulations | View Flash | ||||
| Illinois PHYS 466, Lecture 17: Simulation of Polymers | View Flash | ||||
| Illinois PHYS 466, Lecture 18: Kinetic Monte Carlo (KMC) | View Flash | ||||
| Illinois PHYS 466, Lecture 19: The Ising Model | View Flash |