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Illinois PHYS 466, Lecture 10: Sampling
20 Mar 2009 | Contributor(s):: David M. Ceperley, Omar N Sobh
Fundamentals of Monte CarloWhat is Monte Carlo? Named at Los Alamos in 1940’s after the casino. Any method which uses (pseudo)random numbers> as an essential part of the algorithm. Stochastic - not deterministic! A method for doing highly dimensional integrals by sampling the...
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Illinois PHYS 466, Lecture 11: Importance Sampling
20 Mar 2009 | Contributor(s):: David M. Ceperley
Importance samplingToday We will talk about the third option: Importance sampling and correlated samplingContent: Importance Sampling Finding Optimal p*(x) for Sampling Example of importance sampling What are allowed values of a? What does infinite variance look like? General Approach to...
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Illinois PHYS 466, Lecture 12: Random Walks
30 Mar 2009 | Contributor(s):: David M. Ceperley
Random Walks Today we will discuss Markov chains (random walks), detailed balance and transition rules. These methods were introduced by Metropolis et al. in 1953 who applied it to a hard sphere liquid. It is one of the most powerful and used algorithmsContent: Equation of State Calculations by...
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Illinois PHYS 466, Lecture 13: Brownian Dynamics
08 Apr 2009 | Contributor(s):: David M. Ceperley
Brownian DynamicsLet’s explore the connection between Brownian motion and Metropolis Monte Carlo. Why? Connection with smart MC Introduce the idea of kinetic Monte Carlo Get rid of solvent degrees of freedom and have much longer time steps.Content: Local Markov process General Form of Evolution...
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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...
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Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics
31 Jan 2009 | | Contributor(s):: David M. Ceperley
Basics of Statistical Mechanics Review of ensembles Microcanonical, canonical, Maxwell-Boltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity (see online notes also) Reading assignment: Frenkel and Smit pgs. 1-22.Content: The Fundamentals according to Newton “Molecular...
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Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009 | | Contributor(s):: David M. Ceperley
Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Long-term stability of Verlet...
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Illinois PHYS 466, Lecture 5: Interatomic Potentials
17 Feb 2009 | | Contributor(s):: David M. Ceperley
Interatomic Potentials Before we can start a simulation, we need the model! Interaction between atoms and molecules is determined by quantum mechanics But we don’t know V(R)!Content: The electronic-structure problem Born-Oppenheimer (1927) Approximation Semi-empirical potentials Atom-Atom...
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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...
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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...
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Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls
03 Mar 2009 | | Contributor(s):: David M. Ceperley
Temperature and Pressure ControlsContent: Constant Temperature MD Quench method Brownian dynamics/Anderson thermostat Nose-Hoover thermostat (FS 6.1.2) Nose-Hoover thermodynamics Effect of thermostat Comparison of Thermostats Constant pressure or constant volume Constant Pressure (FS 6.2)...
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Indiana: A State that Works - An Overview of Public-Private Partnerships related to Nanoelectronics, Materials, Energy Storage, and Manufacturing
20 Jul 2015 | | Contributor(s):: Ian Steff
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Introduction to and Advances in Self-Healing Polymers
14 Jun 2007 | | Contributor(s):: Gerald O. Wilson
The presenter briefly introduces the topic of Self-Healing Polymer research and continues to give a Survey of Ruthenium Metathesis Catalysts for Ring Opening Metathesis Polymerization-Based Self-Healing ApplicationsGerald O. Wilson is a Ph.D. Candidate in the Department of Materials Science...
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Latest Developments in the Field of the Metal-Insulator Transition in Two Dimensions
11 Nov 2019 | | Contributor(s):: Sergey Kravchenko
Ignited by the discovery of the metal-insulator transition, the behavior of low-disorder two-dimensional (2D) electron systems is currently the focus of a great deal of attention. In the strongly-interacting limit, electrons are expected to crystallize into a quantum Wigner crystal...
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Machine Learning Force Field for Materials
27 Oct 2020 | | Contributor(s):: Chi Chen, Yunxing Zuo
Machine learning force field for materials
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Manufacturing at the Nanoscale: Challenges and Opportunities
21 Mar 2019 | | Contributor(s):: Placid M. Ferreira, Jay R Roloff
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Materials Camp for High School Students
01 Jul 2020 | | Contributor(s):: Amber Genau
These activities were all developed for the Materials Camp program at the University of Alabama at Birmingham (UAB), which began in 2011. The camp is a five-day, non-residential program designed to introduce mostly local 10th-12th grade students to the field of materials engineering and the...
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Materials Matching Mixer Activity
29 Jun 2020 | | Contributor(s):: Amber Genau
This materials-themed ice breaker activity is great for the first day of a camp program to get students thinking about basic material properties, as well as talking to each other and speaking out loud in front of the group. The name of a common engineering material (steel, rubber, concrete,...
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Materials Science on the Atomic Scale with the 3-D Atom Probe
08 Nov 2006 | | Contributor(s):: George D. W. Smith
Some of the key goals of materials science and technology are to be able to design a material from first principles, to predict its behaviour, and also to optimise the processing route for its manufacture. In recent years, these goals have come closer to realisation, thanks in part to the...
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Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
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...