
Addressing Molecular Dynamics Timescale Issues to Study Atomicscale 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...

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 intradie and dietodie...

Illinois MatSE485/Phys466/CSE485  AtomicScale 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...

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: Multiscale computational materials research Short...

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...

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 Linearresponse theory Diffusion constants, velocityvelocity auto correlation fct. Transport coefficients Diffusion: Particle flux Viscosity: Stress tensor Heat transport: energy...

Mesoscopic Simulations of Nitromethane
12 Sep 2011   Contributor(s):: JeanBernard Maillet
We present recent developments on the dissipative particle model that allow simulating the physicochemical 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...

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012   Contributor(s):: Elif Ertekin
Title: Advances in firstprinciples 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...

[Illinois] PHYS466 2013: Atomic Scale Simulations
03 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...