
Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010  Online Presentations  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...
http://nanohub.org/resources/9856

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

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 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

Mesoscopic Simulations of Nitromethane
22 Sep 2011  Online Presentations  Contributor(s): JeanBernard Maillet
We present recent developments on the dissipative particle model that allow simulating the physicochemical behavior of a molecular material at the mesoscale level. Several ingredients have been...
http://nanohub.org/resources/12037

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
http://nanohub.org/resources/15919