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NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
19 Oct 2016 | Online Presentations | Contributor(s): Tillmann Christoph Kubis
In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed...
Jun 26 2016
nanoHUB Materials Simulation Workshop
Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
16 Jun 2016 | Online Presentations | Contributor(s): Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
This instructional video is part 1 in a two part series. It provides an
introduction to computational modeling, including motivation for studying
this topic. The Schrödinger...
What is the suitable tool for calculating the HOMO/LUMO of specific molecular?
Closed | Responses: 0
DFT Material Properties Simulator
0.0 out of 5 stars
10 Aug 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
Katarina Danilo Batalovic
MSE 498 Lesson 6: DFT
17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
MSE 498 Lesson 7: DFT
MSE 498 Lesson 8: DFT
MSE 498 Lesson 9: DFT
Permission denied message when running single oxygen atom
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.
DFT on Wikipedia
16 Jul 2014 |
Posted by Tanya Faltens
Life Beyond DFT
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...
Marco Marín Suárez