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Tags: atomic simulation

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  1. [Illinois] PHYS466 2013: Atomic Scale Simulations

    06 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,...

    http://nanohub.org/resources/16703

  2. [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...

    http://nanohub.org/resources/15919

  3. Mesoscopic Simulations of Nitromethane

    22 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...

    http://nanohub.org/resources/12037

  4. Frederic Sansoz

    http://nanohub.org/members/52609

  5. 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...

    http://nanohub.org/resources/9856

  6. 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...

    http://nanohub.org/resources/9253

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

    03 Mar 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...

    http://nanohub.org/resources/6411

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

    02 Mar 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...

    http://nanohub.org/resources/6409

  9. 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,...

    http://nanohub.org/resources/6164

  10. 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 ...

    http://nanohub.org/resources/6182

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