Tutorial 1: Atomistic Material Science - ab initio simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

Atomistic Material Science

03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

Bio Composite Simulator

13 Oct 2011 | Tools | Contributor(s): Sebastian Lee, Pablo Daniel Zavattieri, Alejandro Strachan

Simulation mechanical response of bio composites using rigid particles

nanoMATERIALS nanoscale heat transport

03 Nov 2010 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu

Non-equilibrium MD simulations of heat transport in nano-materials

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

18 Dec 2009 | Courses | Contributor(s): Alejandro Strachan

The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. The module consists of: i) Two introductory lectures …

Uncertainty Quantification of Molecular Dynamics Simulations

31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan

A full course, "Introduction to Uncertainty Quantification" is offered on memsHUB.org. ME597/AAE590: Introduction to Uncertainty Quantification NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM)

Polymer Modeler

28 Jun 2010 | Tools | Contributor(s): Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan

Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties

DFT calculations with Quantum ESPRESSO

07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

DFT calculations of molecules and solids

nanoMATERIALS SeqQuest DFT

04 Feb 2008 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

DFT calculations of materials

Atomic Picture of Plastic Deformation in Metals: Overview Lecture

18 Dec 2009 | Online Presentations | Contributor(s): Alejandro Strachan

The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics: mechanical response of macroscopic polycrystalline metals during tensile tests molecular dynamics simulations of materials mechanical …

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture

18 Dec 2009 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nano-Materials Simulation Toolkit.

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout

19 Jan 2010 | Teaching Materials | Contributor(s): Alejandro Strachan

In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...

Purdue School on High Performance and Parallel Computing

24 Nov 2008 | Workshops | Contributor(s): Alejandro Strachan, Faisal Saied

The goal of this workshop is to provide training in the area of high performance scientific computing for graduate students and researchers interested in scientific computing. The School will address current hardware and software technologies and trends for parallel computing and their application …

Welcoming Remarks

24 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Opening remarks for the Purdue School on High Performance and Parallel Computing.

MSE 597G Lecture 4: Interatomic potentials I

14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Interatomic potentials: pairwise potentials.

MSE 597G Lecture 3: Statistical Mechanics II

14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

MSE 597G An Introduction to Molecular Dynamics

13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS simulation …

Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit

13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

MSE 597G Lecture 5: Interatomic potentials II

13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Embedded atom model for metals, Three body terms for semiconductors: Stillinger-Weber, Electrostatics and Covalent interactions.

MSE 597G: An Introduction to Molecular Dynamics

13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

MSE 597G Lecture 6: Interatomic potentials III

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Reactive force fields, Parameterization of interatomic potentials

MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Thermostats and barostats, Linear methods for energy and force calculations, Coarse graining or mesodynamics, Validation and Verification.

MSE 597G Lecture 2: Statistical Mechanics I

11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Basic physics: statistical mechanics.

MSE 597G Lecture 1: Classical Mechanics

11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Basic physics: classical mechanics.