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Atomistic Polymer Workflow Notebook
19 Oct 2017 | Contributor(s): Benjamin P Haley
Run PolymerModeler and nuSIMM tools to create atomistic polymer systems
Driver Generator
14 Sep 2017 | Contributor(s): Benjamin P Haley
Create a Rappture driver file for a specified tool with specified inputs
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.
Glass transition temperature notebook
22 May 2017 | Tools | Contributor(s): Benjamin P Haley, Lorena Alzate-Vargas
Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook
LAMMPS structure generator
01 Nov 2016 | Tools | Contributor(s): Benjamin P Haley
Convert a molecular structure file to a LAMMPS data file with force field parameters
OpenKIM Explorer
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
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
Use Gaussian processes to represent x-y data
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
The steady state solidification of continuous casting of weld filler wire is predicted using a 1D finite volume method.
Crack Propagation Simulation
06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
IMOD online
09 Jun 2014 | Tools | Contributor(s): Mingxuan Lu, Chang Wan Han, Benjamin P Haley, Volkan Ortalan
Online IMOD tool for electron tomography
LAMMPS
27 Mar 2014 | Tools | Contributor(s): Benjamin P Haley
Run LAMMPS by uploading a data file and command script.
Bayesian Calibration
18 Feb 2014 | Tools | Contributor(s): Martin Hunt, Benjamin P Haley, Jan Ebinger, Alejandro Strachan
Given a model, input data for some paramaters and output data, calibrate unknown input parameters
Periodic Potential Lab Worked Examples
09 Apr 2011 | Teaching Materials | Contributor(s): SungGeun Kim, Abhijeet Paul, Gerhard Klimeck, Lynn Zentner, Benjamin P Haley
Worked Examples for Periodic Potential Lab
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
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
Band Structure Lab: First-Time User Guide
15 Jun 2009 | Teaching Materials | Contributor(s): Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck
This document provides useful information about Band Structure Lab. First-time users will find basic ideas about the physics behind the tool such as band formation, the Hamiltonian description, and other aspects. Additionally, we provide explanations of the input settings and the results of the...
BJT Lab: First-Time User Guide
15 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley
This first-time user guide provides introductory material to BJT on nanoHUB. It includes a tour of the Rappture interface, which notes key inputs and typical outputs, and an introduction to the workings of NPN and PNP type BJT. We discuss the default simulation (what happens if you don't change...
Drift Diffusion Lab: First-Time User Guide
13 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley
This first-time user guide provides introductory material to Drift Diffusion Lab on nanoHUB. It includes a tour of the Rappture interface, which notes key inputs and typical outputs. It also provides an introduction to concepts of drift and diffusion in a semiconductor. We discuss the default...
PN Junction Lab: First-Time User Guide
This first-time user guide provides introductory material to PN Junction Lab on nanoHUB. The introduction to PN junctions is followed by a tour of the Rappture interface, which notes key inputs and typical outputs. We discuss the default simulation (what happens if you don't change any inputs,...
MOSFet: First-Time User Guide
This first-time user guide provides introductory material to MOSFet on nanoHUB. The introduction to MOSFETs and SOI-MOSFETs is followed by a tour of the Rappture interface, which notes key inputs and typical outputs. We discuss the default simulation (what happens if you don't change any inputs,...
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...
Periodic Potential Lab: First-Time User Guide
05 Jun 2009 | Teaching Materials | Contributor(s): Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck, SungGeun Kim, Lynn Zentner
This document provides guidance to first-time users of the Periodic Potential Lab tool. It offers basic information about solutions to the Schröedinger Equation in case of periodic potential in 1 dimension (1D). This document also contains suggested exercises to help users run the tool and...
Quantum Dot Lab Demonstration: Pyramidal Qdots
03 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley
This video shows the simulation and analysis of a pyramid-shaped quantum dot using Quantum Dot Lab. Several powerful analytic features of this tool are demonstrated.
PN Junction Lab Demonstration: Asymmetric PN Junctions
This video shows the simulation and analysis of a several PN junctions using PN Junction Lab, which is powered by PADRE. Several powerful analytic features of this tool are demonstrated.
Periodic Potential Lab Demonstration: Standard Kroenig-Penney Model
This video shows the simulation of a 1D square well using the Periodic Potential Lab. The calculated output includes plots of the allowed energybands, a table of the band edges and band gaps, plots of reduced and expanded dispersion relations, and plots comparing the dispersion relations to...