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High Pressure DFT Data
20 Feb 2018 | Contributor(s): Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations
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...
LAMMPS Data-File Generator
01 Aug 2017 | Tools | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.
07 Jul 2017 | Tools | Contributor(s): Alejandro Strachan
This notebook solves the ground state for the helium atom computationally within the mean field approximation using four Gaussian functions as the basis set.
High Throughput DFT Calculation Resources
16 Jun 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB
Computational Hydrogen Notebook
09 May 2017 | Tools | Contributor(s): Martin Hunt, Alejandro Strachan
Solve the ground state for the hydrogen atom computationally using four gaussian functions as the basis set. You can change the width of each gaussian and explore how the description changes. Compare the energy and wave function with the exact solution.
Vacancy Formation Energy with MD
03 May 2017 | Tools | Contributor(s): Sam Reeve, Alejandro Strachan
Calculate vacancy formation energy with molecular dynamics and various atomic interaction models
PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers
23 Mar 2017 | Papers | Contributor(s): Alejandro Strachan, Saaketh Desai
PREPRINTDevelopment of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo (KMC) and molecular dynamics (MD) techniques to...
Uncertainty Quantification in Materials Modeling: Topics on Uncertainty Quantification
04 Dec 2015 | Workshops | Contributor(s): Alejandro Strachan
This is the seminar portion of the NCN and NEEDS 2015 Summer School consisting of presentations related to uncertainty quantification.
Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015 | Teaching Materials | Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A Diefes-Dux
This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...
Multi-Scale Quantum Simulations of Conductive Bridging RAM
30 Oct 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
31 Aug 2015 | 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
27 Aug 2015 | Online Presentations | Contributor(s): Alejandro Strachan
ab initio simulations with ORCA
28 Jul 2015 | Tools | Contributor(s): nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
DFT Material Properties Simulator
21 Jul 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
Nanomaterial Mechanics Explorer
30 Jun 2015 | Tools | Contributor(s): Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
MD simulations of shock loading
11 Jun 2015 | Tools | Contributor(s): edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan
Use MD simulation to study shocks in various materials including metals and energetics
09 Jun 2015 | Tools | Contributor(s): Benjamin P Haley, Dan Karls, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Query the OpenKIM repository for names of interatomic Models for simulating selected materials
Predictive Simulations of Materials and Devices with Quantified Uncertainties
06 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
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | Papers | Contributor(s): Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....
Reproducing results from "PUQ: a code for non-intrusive uncertainty propagation in computer simulations"
27 Mar 2015 | Papers | Contributor(s): Martin Hunt, Marisol Koslowski, Alejandro Strachan
In this document we use the nanoPLASTICITY in nanoHUB to reproduce results of the paper "PUQ: a code for non-intrusive uncertainty propagation in computer simulations" to be published in Computer Physics Communications. The paper abstract follows. We present a software package for the...