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M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of scattering …
ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
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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
Optical Absorption in B13 Cluster: A Time-dependent 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 spin-polarized density functional approach. The geometries of these cluster are …
[Illinois]: CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several …
Tight Binding Parameters by DFT mapping
12 Sep 2012 | Notes | 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 parameters. …
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applied physics, material simulation
Christopher J O'Brien
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 …
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 theory …
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 many-body Schrodinger equation in Hartree Fock and …
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.
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to introduce students to the correlation between structure and electronic properties,and help them develop a more intuitive understanding of the origin of …
27 Sep 2009 | Tools | Contributor(s): Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
20 Apr 2010 | Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare
This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force …
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
09 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare
This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …
nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies.