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Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction
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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 …
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 …
Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations
27 Feb 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 …
Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients
Dynamical correlations and transport coefficients Dynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation …
Mesoscopic Simulations of Nitromethane
12 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
The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several …
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