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.

http://nanohub.org/resources/6815

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 discuss …

http://nanohub.org/resources/6874

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 micro/nano …

http://nanohub.org/resources/6573

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 hard …

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 Nose-Hoover thermostat (FS 6.1.2) Nose-Hoover 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 and …

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 Linear-response theory Diffusion constants, velocity-velocity auto correlation …

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 V(R)! Content: …

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 All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are usually concerned …

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

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, Maxwell-Boltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity …

http://nanohub.org/resources/6198