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Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
15 Aug 2017 | Online Presentations | Contributor(s): Gustavo Javier, David M Guzman, Austin Jacob Zadoks, Alejandro Strachan
We present the Optimized Workflow for Electronic and Thermoelectric Properties (OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in the Quantum Espresso code for electronic properties of materials. The OWETP python notebook also enables connecting to the...
Structure-Force Field Generator for Molecular Dynamics Simulations
07 Aug 2017 | Online Presentations | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time...
Multi-Scale Quantum Simulations of Conductive Bridging RAM
02 Nov 2015 | Online Presentations | Contributor(s): Michael Povolotskyi, nicolas onofrio, David M Guzman, Alejandro Strachan, Gerhard Klimeck
IWCE 2015 presentation.
nanoHUB: Cloud Scientific Computing in Materials Education and Research
22 Jan 2016 | Online Presentations | Contributor(s): Alejandro Strachan
nanoHUB’s cyber-infrastructure empowers simulation tool developers to make their codes universally accessible and useful via cloud computing and empowers users who can run hundreds of tools using a web-browser or tablet, free of charge, and without the need to download or install any...
Introduction to Molecular Dynamics
11 Sep 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Predictive Simulations of Materials and Devices with Quantified Uncertainties
11 Feb 2016 | Online Presentations | Contributor(s): Alejandro Strachan
21 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.
Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
Uso de simulaciones en investigación y educación en ciencia e ingeniería
17 Mar 2015 | Online Presentations | Contributor(s): Alejandro Strachan
En una colaboración entre la Escuela de Ingeniería de EAFIT, el Centro de Computación Científica Apolo y Proyecto 50, recibimos a Alejandro Strachan, profesor de la Universidad de Purdue, quien nos dio la oportunidad de reflexionar sobre qué es una...
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.
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
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.
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
24 Jan 2010 | 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.This lecture is part of the learning module Atomic Picture of Plastic...
Atomic Picture of Plastic Deformation in Metals: Overview Lecture
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 materialsmechanical...
Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
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13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.
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 6: Interatomic potentials III
Reactive force fields,Parameterization of interatomic potentials
MSE 597G Lecture 5: Interatomic potentials II
Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.
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
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.
MSE 597G Lecture 2: Statistical Mechanics I
11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics.
MSE 597G: An Introduction to Molecular Dynamics
24 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Opening remarks for the Purdue School on High Performance and Parallel Computing.
nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
MSE 597G Lecture 1: Classical Mechanics
Basic physics: classical mechanics