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1. Periodic Potential Lab Demonstration: Standard Kroenig-Penney Model

   Animations | 11 Jun 2009 | 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, plots of reduced and expanded dispersion relations, and plots comparing the dispersion relations to those...

2. Quantum Dot Lab Demonstration: Pyramidal Qdots

   Animations | 11 Jun 2009 | 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.

3. The Diatomic Molecule

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

4. Theoretical Electron Density Visualizer

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

   TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

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

   5.0 out of 5 stars 

   Teaching Materials | 15 May 2008 | 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 the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and...

6. UV/Vis Spectra simulator

   5.0 out of 5 stars 

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

   This tool computes molecular electronic spectra.

7. Introduction to Quantum Dot Lab

   4.5 out of 5 stars 

   Online Presentations | 31 Mar 2008 | 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 different confinement shapes, such as boxes, ellipsoids, disks, and pyramids. Users can explore, interactively, the energy spectrum and orbital...

8. CNDO/INDO

   4.0 out of 5 stars 

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

   Semi-empirical Molecular Orbital calculations.

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

   5.0 out of 5 stars 

   Teaching Materials | 13 Feb 2008 | 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 importance of the starting guess and how to find or generate good initial structures. We also briefly...

10. Periodic Potential Lab

    0.0 out of 5 stars 

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

    Solve the time independent schrodinger eqn. for arbitrary periodic potentials

11. Quantum Ballistic Transport in Semiconductor Heterostructures

    3.0 out of 5 stars 

    Papers | 27 Aug 2007 | 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 epitaxy (MBE), allow for growth of ultra-thin layers of differing material compositions. Structures can be...

12. Quantum Dot Lab Learning Module: An Introduction

    5.0 out of 5 stars 

    Online Presentations | 02 Jul 2007 | Contributor(s):: James K Fodor, Jing Guo

    THIS MATERIAL CORRESPONDS TO AN OLDER VERSION OF QUANTUM DOT LAB THAN CURRENTLY AVAILABLE ON nanoHUB.org.

13. ElectroMat

    0.0 out of 5 stars 

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

    Kronig-Penney Potential

14. Periodic Potential

    0.0 out of 5 stars 

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

    Calculation of the allowed and forbidden states in a periodic potential

15. CGTB

    5.0 out of 5 stars 

    Tools | 15 Jun 2006 | 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

16. Quantum Dot Lab

    4.5 out of 5 stars 

    Tools | 12 Nov 2005 | Contributor(s):: Prasad Sarangapani, James Fonseca, Daniel F Mejia, James Charles, Woody Gilbertson, Tarek Ahmed Ameen, Hesameddin Ilatikhameneh, Andrew Roché, Lars Bjaalie, Sebastian Steiger, David Ebert, Matteo Mannino, Hong-Hyun Park, Tillmann Christoph Kubis, Michael Povolotskyi, Michael McLennan, Gerhard Klimeck

    Compute the eigenstates of a particle in a box of various shapes including domes, pyramids and multilayer structures.