- Umklapp processes
- Overlap integrals
- ADP Scattering in graphene

- Bandstructure in bulk semiconductors
- Quantum confinement
- Summary

- visualization of specific 3D wavefunctions corresponding to...]]>
5 Thu, 11 Jun 2009 13:06:32 -0400 The Diatomic Molecule http://nanohub.org/resources/6586http://nanohub.org/resources/6586 ]]> 1 Wed, 01 Apr 2009 03:16:39 -0400 Theoretical Electron Density Visualizer http://nanohub.org/resources/tedvishttp://nanohub.org/resources/tedvis 7 Mon, 07 Jul 2008 14:55:55 -0400 Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I http://nanohub.org/resources/4564http://nanohub.org/resources/4564 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,...]]> 39 Tue, 20 May 2008 15:08:45 -0400 UV/Vis Spectra simulator http://nanohub.org/resources/uvspechttp://nanohub.org/resources/uvspec ORCA:...]]>

7 Tue, 15 Apr 2008 17:35:45 -0400 Introduction to Quantum Dot Lab http://nanohub.org/resources/4194http://nanohub.org/resources/4194 Quantum Dot Lab" allows users to compute the quantummechanical "particle in a box" problem for a variety of differentconfinement shapes, such as boxes, ellipsoids, disks, and pyramids. Userscan explore the energy spectrum and orbital shapes of new...]]> 1 Mon, 31 Mar 2008 14:58:29 -0400 CNDO/INDO http://nanohub.org/resources/CNDOhttp://nanohub.org/resources/CNDO The program is based on QCPE 174, but it...]]>

7 Sat, 01 Mar 2008 01:41:32 -0500 Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing http://nanohub.org/resources/4035http://nanohub.org/resources/4035 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...]]> 39 Wed, 13 Feb 2008 15:24:46 -0500 Periodic Potential Lab http://nanohub.org/resources/kronig_penneyhttp://nanohub.org/resources/kronig_penney 7 Mon, 28 Jan 2008 23:40:55 -0500 Quantum Ballistic Transport in Semiconductor Heterostructures http://nanohub.org/resources/3086http://nanohub.org/resources/3086 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...]]> 3 Mon, 27 Aug 2007 15:05:58 -0400 Quantum Dot Lab Learning Module: An Introduction http://nanohub.org/resources/2846http://nanohub.org/resources/2846 THIS MATERIAL CORRESPONDS TO AN OLDER VERSION OF QUANTUM DOT LAB THAN CURRENTLY AVAILABLE ON nanoHUB.org. More current documentation is available through links on the tool page. This learning module introduces nanoHUB users to the Quantum Dot...]]> 4 Mon, 02 Jul 2007 17:23:24 -0400 Quantum Bound State http://nanohub.org/resources/electromathttp://nanohub.org/resources/electromat **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 sized region in space (the box) with an infinite potential at its boundaries (the walls)....]]>7 Thu, 17 May 2007 17:10:59 -0400 Periodic Potential http://nanohub.org/resources/periodicpothttp://nanohub.org/resources/periodicpot "The Kronig-Penny Model" The particle in one-dimensional lattice is a problem that occurs in the model of a periodic crystal lattice. The potential is caused by periodic arrangement of ions in the crystal structure. The graph presents the real part of the transmission matrix element P11...]]> 7 Wed, 21 Feb 2007 15:27:39 -0500 CGTB http://nanohub.org/resources/cgtbhttp://nanohub.org/resources/cgtb CGTB is an interactive tool for computing the charge density distribution and potential variation inside a MOS structure. A full tight binding description of the silicon atoms is coarse-grained to a 1-D tight binding description by using the periodicity of the electronic properties in the...]]> 7 Sat, 17 Jun 2006 01:24:31 -0400