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Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
Teaching Materials | 23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...
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Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
Teaching Materials | 23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...
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Computer Modeling Module: Chemical Reaction Simulation using SIESTA
Teaching Materials | 23 Aug 2017 | Contributor(s):: Lan Li
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...
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Muhammad Rashid
Computational Material science and find the various properties using various DFT codes.
https://nanohub.org/members/175317
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Mujan Seif
https://nanohub.org/members/172343
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ZENO
Tools | 16 Nov 2016 | Contributor(s):: Derek Juba, Debra Audus, Michael Mascagni, Jack Douglas, Walid Keyrouz
Calculation of hydrodynamic, electrical, and shape properties of polymer and particle suspensions
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Introduction to Molecular Dynamics Showcase
Downloads | 10 Feb 2017 | Contributor(s):: Chen-Yu Li, Karl Steven Decker (editor), Aleksei Aksimentiev
In this tutorial, we will demonstrate how to use the MD showcase builder tool to create a showcase. We will start from the simplest example – creating a showcase from a PDB file – and move on to more complicated examples. We will also cover how to add a description, change...
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2016 Summer School for Integrated Computational Materials Education
Workshops | 13 Jan 2017 | Contributor(s):: Katsuyo Thornton
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Computational Materials Design in Education (Ricardo Komai)
Presentation Materials | 13 Jan 2017
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DFT
Teaching Materials | 13 Jan 2017
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ICME for ICMEd
Presentation Materials | 13 Jan 2017 | Contributor(s):: John E Allison
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Introduction to Computation
Presentation Materials | 13 Jan 2017 | Contributor(s):: Katsuyo Thornton
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Kinetics
Teaching Materials | 13 Jan 2017
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Mechanics
Teaching Materials | 13 Jan 2017
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Molecular Dynamics (Mark Asta)
Presentation Materials | 13 Jan 2017
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Monte Carlo Simulation (Mark Asta)
Presentation Materials | 13 Jan 2017
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MOOSE Framework Overview
Presentation Materials | 13 Jan 2017 | Contributor(s):: Larry Aagesen
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Overview of CMSE
Presentation Materials | 13 Jan 2017 | Contributor(s):: Katsuyo Thornton
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Pedagogy and Lecturing in a Technical Subject (Richard Freishtat)
Presentation Materials | 13 Jan 2017
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PRISMS Center Overview
Presentation Materials | 13 Jan 2017 | Contributor(s):: John E Allison