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3D wavefunctions
12 Apr 2010 | | Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
In quantum mechanics the time-independent Schrodinger's equation can be solved for eigenfunctions (also called eigenstates or wave-functions) and corresponding eigenenergies (or energy levels) for a stationary physical system. The wavefunction itself can take on negative and positive values and...
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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 coarse-grained tight binding model
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CNDO/INDO
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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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 Slater-Jastrow expansion of the wavefunction, and...
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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 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...
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Discussion Session 3 (Lectures 5 and 6)
09 Sep 2010 | | Contributor(s):: Supriyo Datta
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E304 L3.3.2: Nanoscale Physics - Wavefunctions and the Infinite Potential Well
11 Mar 2016 | | Contributor(s):: ASSIST ERC
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ECE 606 L5.2 Analytical Solutions - Electrons in a Finite Potential Well
28 Apr 2023 | | Contributor(s):: Gerhard Klimeck
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ECE 656 Lecture 1: Bandstructure Review
26 Aug 2009 | | Contributor(s):: Mark Lundstrom
Outline:Bandstructure in bulk semiconductorsQuantum confinementSummary
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ECE 656 Lecture 27: Scattering of Bloch Electrons
13 Nov 2009 | | Contributor(s):: Mark Lundstrom
Outline:Umklapp processesOverlap integralsADP Scattering in graphene
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ElectroMat
27 Mar 2007 | | Contributor(s):: Alexander Gavrilenko, Heng Li
Kronig-Penney Potential
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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 different confinement shapes, such as boxes, ellipsoids, disks, and pyramids. Users can explore, interactively, the energy spectrum and orbital...
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James Chenault
https://nanohub.org/members/204064
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Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012 | | Contributor(s):: Ravindra L Shinde
We have performed systematic large-scale all-electron correlated calculations on boron clustersBn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus-ter were considered, and their geometries were optimized at the coupled-cluster singles doubles(CCSD)...
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Lecture 5: Electron Spin: How to rotate an electron to control the current
09 Sep 2010 | | Contributor(s):: Supriyo Datta
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Nanoelectronic Modeling Lecture 31a: Long-Range Strain in InGaAs Quantum Dots
04 Aug 2010 | | Contributor(s):: Gerhard Klimeck
This presentation demonstrates the importance of long-range strain in quantum dotsNumerical analysis of the importance of the buffer around the central quantum dot - local band edges – vertical and horizontal extension of the bufferControlled overgrowth can tune the electron energies in the...
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Nanoelectronic Modeling Lecture 35: Alloy Disorder in Nanowires
05 Aug 2010 | | Contributor(s):: Gerhard Klimeck, Timothy Boykin, Neerav Kharche, Mathieu Luisier, Neophytos Neophytou
This presentation discusses the consequences of Alloy Disorder in unstrained strained AlGaAs nanowiresRelationship between dispersion relationship and transmission in perfectly ordered wiresBand folding in Si nanowiresTranmisison in disordered wires – relationship to an approximate...
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NEMO5 Tutorial 3: Models
17 Jul 2012 | | Contributor(s):: Jean Michel D Sellier
This tutorial presents the models implemented in NEMO5. A description on how the solvers interact with each other is reported along with the options of the various solvers. An example on how to make a simulation that involves strain calculations, Schroedinger wave functions calculations and an...
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NEMO5 Tutorial 5C: Quantum Dots with Strain and Electronic Wave Functions
18 Jul 2012 | | Contributor(s):: Yuling Hsueh
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NEMO5, a Parallel, Multiscale, Multiphysics Nanoelectronics Modeling Tool
19 Sep 2016 | | Contributor(s):: Gerhard Klimeck
The Nanoelectronic Modeling tool suite NEMO5 is aimed to comprehend the critical multi-scale, multi-physics phenomena and deliver results to engineers, scientists, and students through efficient computational approaches. NEMO5’s general software framework easily includes any kind of...