Tags: atomic simulation

Online Presentations (1-6 of 6)

  1. Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

    12 Oct 2010 | | 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 simulations are run parallel in time to extend their total duration. The ParRep method is based on...

  2. Illinois PHYS 466, Lecture 1: Introduction

    28 Jan 2009 | | 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 Complexity Estimation of Computer Time and Size Challenges of Simulation: Multi-scale computational materials research Short...

  3. Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations

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

    Scalar Properties, Static Correlations and Order ParametersWhat do we get out of a simulation? Static properties: pressure, specific heat, etc. Density Pair correlations in real space and Fourier space Order parameters and broken symmetry: How to tell a liquid from a solid Dynamical properties...

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

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

    Dynamical correlations and transport coefficientsDynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation fct. Transport coefficients Diffusion: Particle flux Viscosity: Stress tensor Heat transport: energy...

  5. Mesoscopic Simulations of Nitromethane

    12 Sep 2011 | | 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 added to the previous model, in particular concerning the intermolecular force field and the...

  6. [Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

    20 Nov 2012 | | Contributor(s):: Elif Ertekin

    Title: Advances in first-principles computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...