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 …

https://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 recently …

https://nanohub.org/resources/9253

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, …

https://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 …

https://nanohub.org/resources/6182

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 …

https://nanohub.org/resources/6411

Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients

27 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley

Dynamical correlations and transport coefficients Dynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation …

https://nanohub.org/resources/6409

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 …

https://nanohub.org/resources/12037

[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 …

https://nanohub.org/resources/15919

[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 …

https://nanohub.org/resources/16703