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

https://nanohub.org/resources/17307

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 …

https://nanohub.org/resources/16903

[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 …

https://nanohub.org/resources/15919

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. …

https://nanohub.org/resources/15173

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 …

https://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 theory …

https://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 many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

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.

https://nanohub.org/resources/11041

Berkeley GW

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

https://nanohub.org/resources/7446

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.

https://nanohub.org/resources/8878

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 …

https://nanohub.org/resources/9716

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 …

https://nanohub.org/resources/9684