
Illinois PHYS 466, Lecture 13: Brownian Dynamics
08 Apr 2009  Online Presentations  Contributor(s): David M. Ceperley
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...
http://nanohub.org/resources/6635

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 nanohour Seminar: Rapid Label Free Detection of Rotavirus using Photonic Crystal Biosensors
05 Mar 2009  Online Presentations  Contributor(s): Leo L Chan
Rapid Labelfree Detection of Rotavirus using Photonic Crystal Biosensors
Presentation Outline
Rotavirus
Current Detection Method
Labelbased versus labelfree assay
Photonic Crystal...
http://nanohub.org/resources/6418

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 ECE 598EP Lecture 3.3  Hot Chips: Electrons and Phonons
02 Mar 2009  Online Presentations  Contributor(s): Eric Pop
Electrons and Phonons
Topics:
Energy Stored in These Vibrations
The Einstein Model
Einstein LowT and HighT Behavior
The Debye Model
Peter Debye (18841966)
Website Reminder
The...
http://nanohub.org/resources/6407

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 3.2  Hot Chips: Electrons and Phonons
18 Feb 2009  Online Presentations  Contributor(s): Eric Pop, Omar N Sobh
Electrons and Phonons
http://nanohub.org/resources/6292

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 Hot Chips: Atoms to Heat Sinks
27 Jan 2009  Courses  Contributor(s): Eric Pop
This course pursues a parallel treatment of electrical and thermal issues in modern nanoelectronics, from fundamentals to systemlevel issues. Topics include energy transfer through electrons and...
http://nanohub.org/resources/6163

Illinois ECE 598EP Lecture 1  Hot Chips: Atoms to Heat Sinks
29 Jan 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
09 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
27 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