
DFT Material Properties Simulator
21 Jul 2015  Tools  Contributor(s): Usama Kamran, David M Guzman, Alejandro Strachan
Compute electronic and mechanical properties of materials from DFT calculations with 1Click
http://nanohub.org/resources/dftmatprop

Katarina Danilo Batalovic
http://nanohub.org/members/121037

MSE 498 Lesson 6: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22061

MSE 498 Lesson 7: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22063

MSE 498 Lesson 8: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22065

MSE 498 Lesson 9: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22067

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.
I...
http://nanohub.org/answers/question/1405

DFT on Wikipedia
Collections 
16 Jul 2014 
Posted by Tanya Faltens
http://nanohub.org/groups/icmed/collections/dft

Life Beyond DFT
Collections 
16 Jul 2014 
Posted by Tanya Faltens
http://nanohub.org/groups/icmed/collections/dft

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

Marco Marín Suárez
http://nanohub.org/members/98339

Majid Mortazavi
http://nanohub.org/members/89172

Salman Arham
http://nanohub.org/members/84904

anupam ghosh
M.Sc. Physics (2007), 1 year experience in neuroscience (200809), 1.5 yrs experience in synthesis and characterization of Nickel nanowires (201011), 1 year experience in simulation of...
http://nanohub.org/members/81944

Joshua Obodo
http://nanohub.org/members/79273

ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
19 Mar 2013  Online Presentations  Contributor(s): Peter Bermel
Outline:
Electronic bandstructure lab
Basic Principles
Input Interface
Exemplary Outputs
Density functional theory (DFT)
DFT in Quantum ESPRESSO
http://nanohub.org/resources/17307

Optical Absorption in B13 Cluster: A Timedependent Density Functional Approach
19 Feb 2013  Papers  Contributor(s): Ravindra L Shinde, Meenakshi Tayade
The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spinpolarized density functional approach. The geometries of these cluster...
http://nanohub.org/resources/16903

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
http://nanohub.org/resources/15919

Tight Binding Parameters by DFT mapping
12 Sep 2012  Presentation Materials  Contributor(s): Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB...
http://nanohub.org/resources/15173

Jacek Piechota
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http://nanohub.org/members/69372