Tags: atomic simulation

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  1. Dibya Prakash Rai

    https://nanohub.org/members/187116

  2. [Illinois] PHYS466 2013: Atomic Scale Simulations

    06 Feb 2013 | | 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 chemistry. Numerical algorithms, connections between simulation results and real properties of...

  3. [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...

  4. Mesoscopic Simulations of Nitromethane

    22 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...

  5. Frederic Sansoz

    https://nanohub.org/members/52609

  6. 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...

  7. Atomistic Simulations of Reliability

    06 Jul 2010 | | 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 been researched as a major cause of reliability degradation observed in intra-die and die-to-die...

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

    03 Mar 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...

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

    02 Mar 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...

  10. Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation

    27 Jan 2009 | | 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, physics, chemistry, and biology. THE EMPHASIS will be on connections between the simulation results...

  11. 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...