
Permission denied message when running single oxygen atom
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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

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

Majid Mortazavi
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Salman Arham
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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...
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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  Publications  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, Gerhard Klimeck, Timothy Boykin
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
This story will be completed later on
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Yao Li
applied physics, material simulation
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Roman Nazarov
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Christopher J O'Brien
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Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012  Online Presentations  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...
http://nanohub.org/resources/13094

Density Functional Theory: A great physics success story
01 Mar 2012  Online Presentations  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...
http://nanohub.org/resources/13253

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

Yunkun XIE
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Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of...
http://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

Ali Nematollahi
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Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011  Workshops  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.
http://nanohub.org/resources/11041