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A Condensed Matter Physics class and a Course-Based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit
Online Presentations | 07 Nov 2022 | Contributor(s):: David Strubbe
In this presentation, Dr. Strubbe will discuss how he has been using the MIT Atomic-Scale Modeling Toolkit as a part of his undergraduate and graduate class on condensed matter physics. In discussion sections, simulations are performed to illustrate concepts like covalent bonding,...
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IWCN 2021: Multiscale Modeling and Simulation of Advanced Photovoltaic Devices
Online Presentations | 14 Jul 2021 | Contributor(s):: Yongjie Zou, Reza Vatan Meidanshahi, Raghuraj Hathwar, Stephen M. Goodnick
The introduction of new materials, device concepts and nanotechnology-based solutions to achieve high efficiency and low cost in photovoltaic (PV) devices requires modeling and simulation well beyond the current state of the art. New materials and heterojunction interfaces require atomistic...
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Bandstructure Effects in Nano Devices With NEMO: from Basic Physics to Real Devices and to Global Impact on nanoHUB.org
Online Presentations | 08 Mar 2019 | Contributor(s):: Gerhard Klimeck
This presentation will intuitively describe how bandstructure is modified at the nanometer scale and what some of the consequences are on the device performance.
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MSEN 201 Lecture 11.1: Deformation and Strengthening - Elastic and Plastic Deformation at the Atomic Scale
Online Presentations | 14 Feb 2019 | Contributor(s):: Patrick J Shamberger
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Bridging Mechanics and Electrochemistry: Experiments and Modeling on Battery Materials
Online Presentations | 03 Oct 2018 | Contributor(s):: Kejie Zhao
This talk focuses on the interplay of mechanics, such as large deformation, plasticity, and fracture, with chemical reactions in Li-ion batteries. I will discuss the theories of coupled diffusion and stress, stress regulated interfacial reactions, reactive flow, and corrosive fracture in...
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Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
Online Presentations | 16 Jun 2016 | Contributor(s):: Lan Li
This instructional video is part 1 in a two part series. It provides an introduction to computational modeling, including motivation for studying this topic. The Schrödinger Equation is reviewed and its relationship to Density Functional Theory (DFT) is explained. The...
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Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
Online Presentations | 16 Jun 2016 | Contributor(s):: Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
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Atomistic Modeling of Nano Devices: From Qubits to Transistors
Online Presentations | 13 Apr 2016 | Contributor(s):: Rajib Rahman
In this talk, I will describe such a framework that can capture complex interactions ranging from exchange and spin-orbit-valley coupling in spin qubits to non-equilibrium charge transport in tunneling transistors. I will show how atomistic full configuration interaction calculations of exchange...
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Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
Online Presentations | 03 Nov 2015 | Contributor(s):: Paul Saxe
I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...
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Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
Online Presentations | 07 Apr 2015 | Contributor(s):: Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
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[Illinois] PHYS466 2013 Lecture 16: Importance Sampling
Online Presentations | 12 Jun 2013 | Contributor(s):: David M. Ceperley
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[Illinois] PHYS466 2013 Lecture 24: Density Functional Theory
Online Presentations | 12 Jun 2013 | Contributor(s):: David M. Ceperley
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[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
Online Presentations | 20 Nov 2012 | 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 materials with tailored properties and functionality on a computer remains a grand challenge whose...
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Mesoscopic Simulations of Nitromethane
Online Presentations | 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...
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Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction
Online Presentations | 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 the...
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Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations
Online Presentations | 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...
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Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients
Online Presentations | 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...
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Illinois PHYS 466, Lecture 1: Introduction
Online Presentations | 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...
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Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
Online Presentations | 01 Feb 2007 | Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique...