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Lecture 8: Static Properties
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Illinois ME 498 Introduction of Nano Science and Technology, Lecture 18: Enabling tools for Characterization of Nanoscale Materials
17 Nov 2009 | Online Presentations | Contributor(s): Nick Fang, Omar N Sobh
Enabling tools for nanoscale materials
Vapor - Liquid - Solid Nanowire Growth
Anodizing Alumina as Template
Sensing with Nanowires
Imagning with Energy Beams
Band Structure Lab Demonstration: Bulk Strain
12 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck
This video shows an electronic structure calculation of bulk Si using Band Structure Lab. Several powerful features of this tool are demonstrated.
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We...
Nanotribology, Nanomechanics and Materials Characterization Studies
08 Jun 2009 | Online Presentations | Contributor(s): Bharat Bhushan
Fundamental nanotribological studies provide insight to molecular origins of interfacial phenomena including adhesion, friction, wear and lubrication.
Friction and wear of lightly loaded...
Illinois CEE 595 - Structural Engineering Seminar Series Lecture 1
07 Jun 2009 | Online Presentations | Contributor(s): Paramita Mondal
This is the first lecture from the Fall 2008 Structural Engineering Seminar Series (CEE 595). The presenter is Assistant Professor Paramita Mondal. In this lecture, she discusses her work in the...
NCN Nanomaterials: Tutorials
02 Jun 2009 | Series
NCN Nanomaterials: Research Seminars
NCN Nanomaterials: Simulation Tools for Education
NCN Nanomaterials: Simulation Tools for Research
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 ECE 598EP Lecture 3.3 - Hot Chips: Electrons and Phonons
02 Mar 2009 | Online Presentations | Contributor(s): Eric Pop
Electrons and Phonons
Energy Stored in These Vibrations
The Einstein Model
Einstein Low-T and High-T Behavior
The Debye Model
Peter Debye (1884-1966)
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 3.2 - Hot Chips: Electrons and Phonons
18 Feb 2009 | Online Presentations | Contributor(s): Eric Pop, Omar N Sobh
Electrons and Phonons