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*Periodic Potential Lab Demonstration: Standard Kroenig-Penney Model

11 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley

This video shows the simulation of a 1D square well using the Periodic Potential Lab. The calculated output includes plots of the allowed energybands, a table of the band edges and band gaps,...
http://nanohub.org/resources/6839

Quantum Dot Lab Demonstration: Pyramidal Qdots

11 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley

This video shows the simulation and analysis of a pyramid-shaped quantum dot using Quantum Dot Lab. Several powerful analytic features of this tool are demonstrated.
http://nanohub.org/resources/6845

The Diatomic Molecule

31 Mar 2009 | Online Presentations | Contributor(s): Vladimir I. Gavrilenko

http://nanohub.org/resources/6586

Theoretical Electron Density Visualizer

01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
http://nanohub.org/resources/4837

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond...
http://nanohub.org/resources/4564

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.
http://nanohub.org/resources/4130

Introduction to Quantum Dot Lab

31 Mar 2008 | Online Presentations | Contributor(s): Sunhee Lee, Hoon Ryu, Gerhard Klimeck

The nanoHUB tool "Quantum Dot Lab" allows users to compute the quantum mechanical "particle in a box" problem for a variety of differentconfinement shapes, such as boxes, ellipsoids, disks, and...
http://nanohub.org/resources/4194

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.
http://nanohub.org/resources/3352

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...
http://nanohub.org/resources/4035

Periodic Potential Lab

19 Jan 2008 | Tools | Contributor(s): Abhijeet Paul, Junzhe Geng, Gerhard Klimeck

Solve the time independent schrodinger eqn. for arbitrary periodic potentials
http://nanohub.org/resources/3847

Quantum Ballistic Transport in Semiconductor Heterostructures

27 Aug 2007 | Publications | Contributor(s): Michael McLennan

The development of epitaxial growth techniques has sparked a growing interest in an entirely quantum mechanical description of carrier transport. Fabrication methods, such as molecular beam...
http://nanohub.org/resources/3086

Quantum Dot Lab Learning Module: An Introduction

02 Jul 2007 | Learning Modules | Contributor(s): James K Fodor, Jing Guo

THIS MATERIAL CORRESPONDS TO AN OLDER VERSION OF QUANTUM DOT LAB THAN CURRENTLY AVAILABLE ON nanoHUB.org.
http://nanohub.org/resources/2846

Quantum Bound State

27 Mar 2007 | Tools | Contributor(s): Alexander Gavrilenko, Heng Li

Particle in a box - The particle in a box (or the infinite potential well) is a simple idealized system that is completely solved within quantum mechanics. The infinite potential well is a finite...
http://nanohub.org/resources/2531

Periodic Potential

21 Feb 2007 | Tools | Contributor(s): Heng Li, Alexander Gavrilenko

Calculation of the allowed and forbidden states in a periodic potential
http://nanohub.org/resources/2346

CGTB

15 Jun 2006 | Tools | Contributor(s): Gang Li, Yang Xu, Narayan Aluru

Compute the charge density distribution and potential variation inside a MOS structure by using a coarse-grained tight binding model
http://nanohub.org/resources/1586