
ABINIT: FirstTime User Guide
09 Jun 2009   Contributor(s):: Benjamin P Haley
This firsttime user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

Band Structure Lab Demonstration: Bulk Strain
12 Jun 2009   Contributor(s):: Gerhard Klimeck
This video shows an electronic structure calculation of bulk Si using Band Structure Lab. Several powerful features of this tool are demonstrated.

Berkeley GW
27 Sep 2009   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 manybody perturbation theory within the GW approximation

ME 597 Lecture 1: Introduction to Basic Quantum Mechanics
01 Sep 2009   Contributor(s):: Ron Reifenberger
Note: This lecture has been revised since its original presentation.Topics:Introduction to Basic Quantum MechanicsEnergy States in Periodic Crystals

Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008   Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.

Stationary Perturbation Theory: an Exercise for PCPBT
28 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This exercise allows us to test the first and second order stationary perturbation theory and explain mathematically the shift in the energies due to a small perturbation in a quantum well.www.eas.asu.edu/~vasileskNSF

Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008   Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using NonEquilibrium Green's Functions