
Illinois PHYS 466, Lecture 12: Random Walks
30 Mar 2009  Online Presentations  Contributor(s): David M. Ceperley
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...
http://nanohub.org/resources/6544

Illinois PHYS 466, Lecture 11: Importance Sampling
20 Mar 2009  Online Presentations  Contributor(s): David M. Ceperley
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...
http://nanohub.org/resources/6488

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.
...
http://nanohub.org/resources/6507

Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls
03 Mar 2009  Online Presentations  Contributor(s): David M. Ceperley
Temperature and Pressure Controls
Content:
Constant Temperature MD
Quench method
Brownian dynamics/Anderson thermostat
NoseHoover thermostat (FS 6.1.2)
NoseHoover thermodynamics
...
http://nanohub.org/resources/6420

Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations
03 Mar 2009  Online Presentations  Contributor(s): David M. Ceperley
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...
http://nanohub.org/resources/6411

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!
Perturbation theory
Linearresponse theory
Diffusion constants, velocityvelocity auto...
http://nanohub.org/resources/6409

Illinois PHYS 466, Lecture 5: Interatomic Potentials
18 Feb 2009  Online Presentations  Contributor(s): David M. Ceperley
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...
http://nanohub.org/resources/6294

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
http://nanohub.org/resources/6270

Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009  Online Presentations  Contributor(s): Klaus Schulten
Computational Microscope
Allatom molecular dynamics simulations have become increasingly popular as a tool
to investigate protein function and dynamics. However, researchers are...
http://nanohub.org/resources/6253

Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009  Online Presentations  Contributor(s): David M. Ceperley
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:
...
http://nanohub.org/resources/6239

Illinois ECE 598EP Lecture 1  Hot Chips: Atoms to Heat Sinks
02 Feb 2009  Online Presentations  Contributor(s): Eric Pop
Introduction
Content:
The Big Picture
Another CPU without a Heat Sink
Thermal Management Methods
Impact on People and Environment
Packaging cost
IBM S/390 refrigeration and...
http://nanohub.org/resources/6184

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, MaxwellBoltzmann
Constant pressure, temperature, volume,…
Thermodynamic limit
Ergodicity ...
http://nanohub.org/resources/6198

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...
http://nanohub.org/resources/6108

Illinois MatSE485/Phys466/CSE485  AtomicScale 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,...
http://nanohub.org/resources/6164

Illinois PHYS 466, Lecture 1: Introduction
28 Jan 2009  Online Presentations  Contributor(s): David M. Ceperley
Introduction to Simulation
Content:
Why do simulations?
Moore's law
Two Simulation Modes
Dirac, 1929
Challenges of Simulation: Physical and mathematical underpinnings
...
http://nanohub.org/resources/6182

DragonflyTV Nano – Using the Power of Television to Introduce Middle School Children to Nanotechnology
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...
http://nanohub.org/resources/6123

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 NonEquilibrium Green's Functions
http://nanohub.org/resources/slpf

Illinois MatSE 280 Introduction to Engineering Materials, Lecture 7: Mechanical Properties
16 Dec 2008  Online Presentations  Contributor(s): Duane Douglas Johnson, Omar N Sobh
Mechanical Properties
Why Mechanical Properties?
Need to design materials that will withstand applied load and inservice uses for ...
Space exploration, Bridges for autos and people,...
http://nanohub.org/resources/6052

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...
http://nanohub.org/resources/5888

Illinois MATSE 280 Introduction to Engineering Materials, Lecture 5  Part 2 : Line Defects, Dislocations and their Scale
17 Nov 2008  Online Presentations  Contributor(s): Duane Douglas Johnson, Omar N Sobh
Imperfections in Solids (Continue)
Content:
Line Defects: Dislocations and their Scale
Line Defects: Dislocations
Incremental Slip and Bond Breaking
Edge Dislocations Exiting Crystal...
http://nanohub.org/resources/5864