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2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011 |
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 | | 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 molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations,...
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 | | 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 | | 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 30 years or so. While we are all caught up in the present, it is important to remember and realize...
27 Sep 2009 | | 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
09 Feb 2012 | | 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 incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy...
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...
Density Functional Theory: A great physics success story
23 Feb 2012 | | 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 theory is and describe some problems of current interest.
Density Functional Tight Binding (DFTB) Modeling in the Context of Ultra-Thin Silicon-on-Insulator MOSFETs
07 Oct 2015 | | 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 ultra-scaled electron devices, using the DFTB+ code . In the context of ultra-thin...
DFT calculations with Quantum ESPRESSO
07 Jul 2010 | | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
DFT Material Properties Simulator
21 Jul 2015 | | 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