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Illinois PHYS 466, Lecture 13: Brownian Dynamics
08 Apr 2009 | Online Presentations | Contributor(s): David M. Ceperley
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...
Illinois PHYS 466, Lecture 12: Random Walks
30 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley
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...
Illinois PHYS 466, Lecture 11: Importance Sampling
20 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley
Today We will talk about the third option: Importance sampling and correlated sampling
Finding Optimal p*(x) for Sampling
Illinois PHYS 466, Lecture 10: Sampling
20 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley, Omar N Sobh
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.
Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls
03 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley
Temperature and Pressure Controls
Constant Temperature MD
Brownian dynamics/Anderson thermostat
Nose-Hoover thermostat (FS 6.1.2)
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.
Pair correlations in real space...
Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients
02 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley
Dynamical correlations and transport coefficients
Dynamics is why we do molecular dynamics!
Diffusion constants, velocity-velocity auto...
Illinois PHYS 466, Lecture 5: Interatomic Potentials
18 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley
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...
Illinois ECE 598EP Lecture 3.1 - Hot Chips: Electrons and Phonons
17 Feb 2009 | Online Presentations | Contributor(s): Eric Pop, Omar N Sobh
Electrons and Phonons
Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten
All-atom molecular dynamics simulations have become increasingly popular as a tool
to investigate protein function and dynamics. However, researchers are...
Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley
What to choose in an integrator
The Verlet algorithm
Boundary Conditions in Space and time
Reading assignment: Frenkel and Smit Chapter 4
Illinois ECE 598EP Lecture 1 - Hot Chips: Atoms to Heat Sinks
0.0 out of 5 stars
02 Feb 2009 | Online Presentations | Contributor(s): Eric Pop
The Big Picture
Another CPU without a Heat Sink
Thermal Management Methods
Impact on People and Environment
IBM S/390 refrigeration and...
Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics
31 Jan 2009 | Online Presentations | Contributor(s): David M. Ceperley
Basics of Statistical Mechanics
Review of ensembles
Microcanonical, canonical, Maxwell-Boltzmann
Constant pressure, temperature, volume,…
Illinois MatSE 280 Introduction to Engineering Materials, Lecture 9: Mechanical Failures
29 Jan 2009 | Online Presentations | Contributor(s): Duane Douglas Johnson, Omar N Sobh
Mechanical Failure: temperature, stress, cyclic and loading effect
ISSUES TO ADDRESS...
How do cracks that lead to failure form?
How is fracture resistance quantified? How do the...
Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation
28 Jan 2009 | Courses | Contributor(s): David M. Ceperley
THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science,...
Illinois PHYS 466, Lecture 1: Introduction
28 Jan 2009 | Online Presentations | Contributor(s): David M. Ceperley
Introduction to Simulation
Why do simulations?
Two Simulation Modes
Challenges of Simulation: Physical and mathematical underpinnings
DragonflyTV Nano – Using the Power of Television to Introduce Middle School Children to Nanotechnology
5.0 out of 5 stars
15 Jan 2009 | Online Presentations | Contributor(s): Richard Hudson, Joan Freese, Angie Prindle, Lisa Regalla
DragonflyTV is a PBS science series for children, broadcast nationwide and on the
internet. DragonflyTV models authentic science inquiry through
its unique approach: In each episode, ordinary...
Thermoelectric Power Factor Calculator for Superlattices
08 Jan 2009 | Tools | Contributor(s): Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in 1D Superlattice Structures using Non-Equilibrium Green's Functions
Illinois MatSE 280 Introduction to Engineering Materials, Lecture 7: Mechanical Properties
16 Dec 2008 | Online Presentations | Contributor(s): Duane Douglas Johnson, Omar N Sobh
Why Mechanical Properties?
Need to design materials that will withstand applied load and in-service uses for ...
Space exploration, Bridges for autos and people,...
Illinois MATSE 280 Introduction to Engineering Materials, Lecture 6: Diffusion in Solids
26 Nov 2008 | Online Presentations | Contributor(s): Duane Douglas Johnson, Omar N Sobh
Diffusion in Solids
ISSUES TO ADDRESS...
How does diffusion occur?
How can the rate of diffusion be predicted forsome simple cases?
How does diffusion depend on structure and...