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Ionization Potential of Small Molecules Using DFT
27 Aug 2018 | | Contributor(s):: Alejandro Strachan
Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate.
AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation
08 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz
We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...
Phase Transforming Cellular Materials Simulator
07 Jun 2017 | | Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri
The tool will predict mechanical behavior of PXCMs given the the response of the unit cell
Spin Transport Modeling Tool
21 Aug 2017 | | Contributor(s):: Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.
Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS
22 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different p-i-n or p-n diode structures. Plots of hole concentration and electric field as a function of position, along with the gand structure with and without applied bias, will be...
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
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...
Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
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...
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
22 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...
Jan 02 2015
NCN (nanoHUB) Summer Undergraduate Research Fellowship Applications
mage:ic:kinetics1 - Diffusion in 1D and 3D
10 Mar 2014 | | Contributor(s):: Michael L. Falk
This module guides students through two analyses of diffusion problems using the COMSOL finite element software. Students are then asked to use what they have learned to guide the design of a drug delivery device.Disciplinary Goals: Understand mass transport in 1D and 3D, effects of boundary...
Sai Kiranmayee Samudrala
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | | Contributor(s):: Elif Ertekin
Title: Advances in first-principles computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...