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DFT Material Properties Simulator
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21 Jul 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
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.
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
Optical Absorption in B13 Cluster: A Time-dependent 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 spin-polarized density functional approach. The geometries of these cluster...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
Title: Advances in first-principles 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...
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...