
Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011   Contributor(s):: Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

Tutorial 2: Atomistic Material Science  Molecular Dynamics simulations of materials
03 Nov 2011   Contributor(s):: Alejandro Strachan
This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011   Contributor(s):: Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it will address how these reactive force fields can be trained against QMdata, thus greatly enhancing...

OPV: Time Domain Ab Initio Studies of OrganicInorganic Composites for Solar Cells
31 Jan 2011   Contributor(s):: Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOEfunded Research Centers at Lawrence Berkeley National Laboratory.

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011   Contributor(s):: Alejandro Strachan
Guest lecturer: Alejandro Strachan.

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010   Contributor(s):: Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on...

Tutorial 3b: Materials Simulation by FirstPrinciples Density Functional Theory II
14 Sep 2010   Contributor(s):: Umesh V. Waghmare

Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010   Contributor(s):: Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wavelengths. Many...

Atomic Picture of Plastic Deformation in Metals: Overview Lecture
24 Jan 2010   Contributor(s):: Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:mechanical response of macroscopic polycrystalline metals during tensile tests molecular dynamics simulations of materialsmechanical...

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
24 Jan 2010   Contributor(s):: Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nanoMaterials Simulation Toolkit.This lecture is part of the learning module Atomic Picture of Plastic...

Energy and Nanoscience A More Perfect Union
29 Mar 2009   Contributor(s):: Mark Ratner
Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation, transportation, and storage. This overview will stress the nature of these problems, and offer a...

Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009   Contributor(s):: Klaus Schulten
Computational MicroscopeAllatom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...

Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009   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: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Longterm stability of Verlet...

Nanoparticle and Colloidal Simulations with Molecular Dynamics
05 Dec 2008   Contributor(s):: Steve Plimpton
Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarsegraining on several levels to achieve meaningful simulation times for study of rheological and other manufacturing properties. These include treating colloids as single particles, moving from explicit to...

MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008   Contributor(s):: Alejandro Strachan
Interatomic potentials: pairwise potentials.

MSE 597G Lecture 3: Statistical Mechanics II
14 Nov 2008   Contributor(s):: Alejandro Strachan
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

Running MD on the nanoHUB: The nanoMATERIALS Simulation Toolkit
13 Nov 2008   Contributor(s):: Alejandro Strachan
A quick demostration of the nanoHUB tool: nanoMaterials Simulation Toolkit.

MSE 597G Lecture 5: Interatomic potentials II
13 Nov 2008   Contributor(s):: Alejandro Strachan
Embedded atom model for metals,Three body terms for semiconductors: StillingerWeber,Electrostatics and Covalent interactions.

MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008   Contributor(s):: Alejandro Strachan

MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008   Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials