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Reading Material: What is Quantum Mechanics?
08 Jul 2008 | | Contributor(s):: Dragica Vasileska, Gerhard Klimeck
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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.
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Quantum-Mechanical Reflections in Nanodevices: an Exercise
02 Jul 2008 | | Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This exercise points out to the fact that quantum-mechanical reflections are going to be significant in nanoscale devices and proper modeling of these device structures must take into consideration the quantum-mechanical reflections. NSF, ONR Dragica Vasileska personal web-site...
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Quantum-Mechanical Reflections: an Exercise
30 Jun 2008 | | Contributor(s):: Dragica Vasileska, Gerhard Klimeck
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Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008 | | Contributor(s):: Nancy Makri
The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature fluids, some of which remain poorly understood. Recent advances in theory and methodology have...
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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 21: Quantum Monte Carlo, part II
15 May 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...
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Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.
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UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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Introduction to Coulomb Blockade Lab
31 Mar 2008 | | Contributor(s):: Bhaskaran Muralidharan, Xufeng Wang, Gerhard Klimeck
The tutorial is based on the Coulomb Blockade Lab available online at Coulomb Blockade Lab. Students are introduced to the concepts of level broadening and charging energies in artificial atoms (single quantum dots) and molecules (coupled quantum dots).A tutorial level introduction to the...
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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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Quantum Dot Spectra, Absorption, and State Symmetry: an Exercise
30 Mar 2008 | | Contributor(s):: Gerhard Klimeck
The tutorial questions based on the Quantum Dot Lab v1.0 available online at Quantum Dot Lab. Students are asked to explore the various different quantum dot shapes, optimize the intra-band absorption through geometry variations, and consider the concepts of state symmetry and eigenstates.
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Modeling (Semi) Unstructured Proteins
26 Mar 2008 | | Contributor(s):: Michael Colvin
The past century has seen tremendous progress in determining the biochemical and biophysical processes that constitute life. One exciting consequence of this understanding is the possibility of developing mathematical models of biological function that are accurate and even predictive. My...
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Quantum and Semi-classical Electrostatics Simulation of SOI Trigates
19 Feb 2008 | | Contributor(s):: Hyung-Seok Hahm, Andres Godoy
Generate quantum/semi-classical electrostatic simulation results for a simple Trigate structure
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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 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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Finite Height Quantum Well: an Exercise for Band Structure
31 Jan 2008 | | Contributor(s):: David K. Ferry
Use the Resonant Tunneling Diodes simulation tool on nanoHUB to explore the effects of finite height quantum wells. Looking at a 2 barrier device, 300 K, no bias, other standard variables, and 3 nm thick barriers and a 7 nm quantum well, determine the energies of the two lowest quasi-bound states.
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Path Integral Monte Carlo
13 Dec 2007 | | Contributor(s):: John Shumway, Matthew Gilbert
Tool Description
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Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
04 Dec 2007 | | Contributor(s):: Eric J. Heller
The images generated by a scanning tunneling microscope are iconic. Some of the most famous are Don Eigler’s quantum corrals, which reveal not only the guest atoms on a surface but especially the interference patterns of electrons shuttling back and forth along the surface. To understand the...
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The Basics of Quantum Monte Carlo
15 Jun 2007 | | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...