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

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

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 …

https://nanohub.org/resources/15919