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Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale 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...
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...
Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation
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28 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,...
Illinois PHYS 466, Lecture 1: Introduction
28 Jan 2009 | Online Presentations | Contributor(s): David M. Ceperley
Introduction to Simulation
Why do simulations?
Two Simulation Modes
Challenges of Simulation: Physical and mathematical underpinnings
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.
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...
Mesoscopic Simulations of Nitromethane
22 Sep 2011 | Online Presentations | Contributor(s): Jean-Bernard Maillet
We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
Title: Advances in first-principles 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...
[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,...