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MSE 498 Lesson 18: CALPHAD
17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
MSE 498 Lesson 19: CALPHAD
MSE 498 Lesson 1: CMSE
MSE 498 Lesson 2: bash
MSE 498 Lesson 3: bash
[Illinois] CNST 2012: Nanostructured Silicon Optical Materials as Multifunctional Cell Culture Substrates
02 Jun 2013 | Online Presentations | Contributor(s): Kris Killian
17 Apr 2013 | Presentation Materials | Contributor(s): shaheen goel
the presentation gives a basic idea about the buckypaper and give breif details about the synthesis properties and applications of buckypaper
Multiscale Manufacturing of Fractal Structures
28 Mar 2013 | Online Presentations | Contributor(s): Charalabos (Haris) Doumanidis
This lecture overviews the philosophy and background of the presenter’s research group in thermomechanical materials processing and manufacturing process modeling and control by scanned...
Exascale Co-design for Materials in Extreme Environments: Heterogeneous Algorithms for Heterogeneous Architectures
30 May 2012 | Online Presentations | Contributor(s): Timothy C. Germann
Computational materials scientists have been among the earliest and heaviest users of leadership-class supercomputers. The codes and algorithms which have been developed span a wide range of...
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 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...