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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 …
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 recently …
Illinois MatSE485/Phys466/CSE485 - Atomic-Scale 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, …
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
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
03 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, and …
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