Find information on common issues.

Ask questions and find answers from other users.

Suggest a new site feature or improvement.

Check on status of your tickets.

ab initio simulations with ORCA

0.0 out of 5 stars

28 Jul 2015 | Tools | Contributor(s): nicolas onofrio, Alejandro Strachan

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

01 Jun 2011 | Courses | Contributor(s): Alejandro Strachan

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout

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

Atomic Picture of Plastic Deformation in Metals: Overview Lecture

24 Jan 2010 | 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:

This lecture is part of the learning module Atomic Picture of Plastic Deformation in Metals.

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture

Atomistic Material Science

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

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.

Bio Composite Simulator

5.0 out of 5 stars

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

Coarse-Grained Model of RF MEMS Device

22 Aug 2014 | Tools | Contributor(s): Alina Alexeenko, Guoheng Chen, Derrick Kearney, Michael McLennan, Venkattraman Ayyaswamy, Gabriela Venturini, Alejandro Strachan

Computational Helium

07 Jul 2017 | Tools | Contributor(s): Alejandro Strachan

Computational Hydrogen

09 May 2017 | Tools | Contributor(s): Martin Hunt, Alejandro Strachan

Computational Hydrogen Notebook

Continuous casting of weld filler wire

23 Oct 2014 | Tools | Contributor(s): Kyle Fezi, Martin Hunt, Matthew John M. Krane, Benjamin P Haley, Alejandro Strachan

Crack Propagation Simulation

06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan

Creep deformation in RF-MEMS

15 Jan 2015 | Tools | Contributor(s): Marisol Koslowski, Alejandro Strachan, Gabriela Venturini, Diego Fernando Cifuentes Pardo, Guillermo Andres Roman

Designing meaningful MD simulations: The lithiation of Silicon

25 Mar 2014 | Presentation Materials | Contributor(s): Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

DFT calculations with Quantum ESPRESSO

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

DFT Material Properties Simulator

21 Jul 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao

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 Materials Project database, and the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.

First Principles-based Atomistic and Mesoscale Modeling of Materials

01 Dec 2005 | Online Presentations | Contributor(s): Alejandro Strachan

First Principles-Based Modeling of materials: Towards Computational Materials Design

20 Apr 2006 | Online Presentations | Contributor(s): Alejandro Strachan

Gaussian process regression in 1D

26 Nov 2014 | Tools | Contributor(s): Ilias Bilionis, Alejandro Strachan, Benjamin P Haley, Martin Hunt, Rohit Kaushal Tripathy, Sam Reeve

High Throughput DFT Calculation Resources

16 Jun 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan

Homework assignment: learning about elastic constants via molecular dynamics simulations

11 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan, David Ray Johnson

In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform a single crystal along different directions and obtain c11, c12 and c44 elastic constants from the stress-strain relationships.

Introduction to Molecular Dynamics

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.