
3D wavefunctions
12 Apr 2010   Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
In quantum mechanics the timeindependent Schrodinger's equation can be solved for eigenfunctions (also called eigenstates or wavefunctions) and corresponding eigenenergies (or energy levels) for a stationary physical system. The wavefunction itself can take on negative and positive values and...

CGTB
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 coarsegrained tight binding model

CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
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 SlaterJastrow expansion of the wavefunction, and...

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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 nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

Discussion Session 3 (Lectures 5 and 6)
09 Sep 2010   Contributor(s):: Supriyo Datta

ECE 656 Lecture 1: Bandstructure Review
26 Aug 2009   Contributor(s):: Mark Lundstrom
Outline:Bandstructure in bulk semiconductorsQuantum confinementSummary

ECE 656 Lecture 27: Scattering of Bloch Electrons
13 Nov 2009   Contributor(s):: Mark Lundstrom
Outline:Umklapp processesOverlap integralsADP Scattering in graphene

ElectroMat
27 Mar 2007   Contributor(s):: Alexander Gavrilenko, Heng Li
KronigPenney Potential

Introduction to Quantum Dot Lab
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 differentconfinement shapes, such as boxes, ellipsoids, disks, and pyramids. Users can explore, interactively, the energy spectrum and orbital shapes of new quantized...

Lecture 5: Electron Spin: How to rotate an electron to control the current
09 Sep 2010   Contributor(s):: Supriyo Datta

Periodic Potential
21 Feb 2007   Contributor(s):: Heng Li, Alexander Gavrilenko
Calculation of the allowed and forbidden states in a periodic potential

Periodic Potential Lab
19 Jan 2008   Contributor(s):: Abhijeet Paul, Junzhe Geng, Gerhard Klimeck
Solve the time independent schrodinger eqn. for arbitrary periodic potentials

Periodic Potential Lab Demonstration: Standard KroenigPenney Model
03 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...

Quantum Ballistic Transport in Semiconductor Heterostructures
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 ultrathin layers of differing material compositions. Structures can be...

Quantum Dot Lab
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, HongHyun 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.

Quantum Dot Lab Demonstration: Pyramidal Qdots
03 Jun 2009   Contributor(s):: Gerhard Klimeck, Benjamin P Haley
This video shows the simulation and analysis of a pyramidshaped quantum dot using Quantum Dot Lab. Several powerful analytic features of this tool are demonstrated.

Quantum Dot Lab Learning Module: An Introduction
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.

The Diatomic Molecule
31 Mar 2009   Contributor(s):: Vladimir I. Gavrilenko

Theoretical Electron Density Visualizer
01 Jul 2008   Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.