
[Illinois] PHYS466 2013: Atomic Scale Simulations
06 Feb 2013  Courses  Contributor(s): David M. Ceperley
Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology,...
http://nanohub.org/resources/16703

[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

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

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

Atomistic Simulations of Reliability
06 Jul 2010  Teaching Materials  Contributor(s): Dragica Vasileska
Discrete impurity effects in terms of their statistical variations in number and position in the inversion and depletion region of a MOSFET, as the gate length is aggressively scaled, have...
http://nanohub.org/resources/9253

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

Illinois MatSE485/Phys466/CSE485  AtomicScale Simulation
27 Jan 2009  Courses  Contributor(s): David M. Ceperley
THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science,...
http://nanohub.org/resources/6164

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