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2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011 | Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
2016 IMECE Tutorials on Phonon Transport Modeling
04 Jan 2017 | Courses | Contributor(s): Alan McGaughey, Xiulin Ruan
Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of...
Permission denied message when running single oxygen atom
Closed | Responses: 0
I'm attempting to run the single oxygen atom from HW 1.3 in the Atoms to Materials course. There appears to be a file permission problem when copying a file.
What is the suitable tool for calculating the HOMO/LUMO of specific molecular?
Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the
2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
03 Nov 2015 | Online Presentations | Contributor(s): Paul Saxe
I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past...
5.0 out of 5 stars
31 Jan 2011 | Tools | Contributor(s): Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
Christopher J O'Brien
Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott
The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the...
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
23 Aug 2017 | Teaching Materials | 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...
Density Functional Theory: A great physics success story
01 Mar 2012 | Online Presentations | Contributor(s): Kieron Burke
Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional...
Density Functional Tight Binding (DFTB) Modeling in the Context of Ultra-Thin Silicon-on-Insulator MOSFETs
10 Oct 2015 | Online Presentations | Contributor(s): Stanislav Markov
IWCE 2015 presentation. We investigate the applicability of density functional tight binding (DFTB) theory , coupled to non-equilibrium Green functions (NEGF), for atomistic simulations of...
DFT calculations with Quantum ESPRESSO
0.0 out of 5 stars
15 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
DFT Material Properties Simulator
10 Aug 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
DFT on Wikipedia
16 Jul 2014 |
Posted by Tanya Faltens