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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): 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
ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
19 Mar 2013 | Online Presentations | Contributor(s): Peter Bermel
Electronic bandstructure lab
Density functional theory (DFT)
DFT in Quantum ESPRESSO